Bovine Metabolome Database: Showing metabocard for Indole-3-acetamide (BMDB0109655)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-05 15:49:15 UTC

Update Date

2020-05-05 18:40:47 UTC

BMDB ID

BMDB0109655

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Indole-3-acetamide

Description

Indole-3-acetamide, also known as auxin amide, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a significant number of articles have been published on Indole-3-acetamide.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1H-Indole-3-acetamide	ChEBI
3-Indoleacetamide	ChEBI
Indoleacetamide	ChEBI
Auxin amide	MeSH
(indol-3-yl)Acetamide	HMDB
1-Indole-3-acetamide	HMDB
2-(1H-Indol-3-yl)acetamide	HMDB
2-(3-Indolyl)acetamide	HMDB
3-Indolylacetamide	HMDB
IAM	HMDB
Indole-3-acetamide	HMDB, KEGG
Indole-3-acetamide (6ci,8ci)	HMDB
Indole-3-acetamide (8ci)	HMDB
TSC	HMDB
TSR	HMDB

Chemical Formula

C₁₀H₁₀N₂O

Average Molecular Weight

174.1992

Monoisotopic Molecular Weight

174.079312952

IUPAC Name

2-(1H-indol-3-yl)acetamide

Traditional Name

indole-3-acetamide

CAS Registry Number

Not Available

SMILES

NC(=O)CC1=CNC2=C1C=CC=C2

InChI Identifier

InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)

InChI Key

ZOAMBXDOGPRZLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

indoles (CHEBI:16031 )
acetamides (CHEBI:16031 )
a small molecule (CPD-237 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.17	ALOGPS
logP	0.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	15.94	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.27 m³·mol⁻¹	ChemAxon
Polarizability	18.23 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-000i-1940000000-2e0b818a401b68b37cb0	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0udi-1690000000-bd0b44e69af5595426d5	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-1940000000-2e0b818a401b68b37cb0	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-1690000000-bd0b44e69af5595426d5	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0690000000-7d97254bac7f634f8ef6	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-0790000000-3baf5bdb295590ef5e30	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0490000000-68d3c7497fdc144df3ff	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0962600000-44dab9af3d483d324860	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1900000000-bee6d4f863595e61f64c	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00di-0900000000-8e500497980b176c3b93	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0089-0900000000-7ed0e1427315880135e9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-0900000000-fc7d0772d90e4729aef2	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0059-3900000000-f1a9ae54e7b833bbf726	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9500000000-1c040087111497793e63	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-00e9-0900000000-9f05f0a7e9fe3835ecf3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-001i-0900000000-67ccc2768cce859f2499	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00e9-0900000000-40c799aeb47a282dda9e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-94ea4a1c3d4e34debac9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900000000-c5a3e3d2da08ed3d6ab9	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-269e12170dc5be0e7073	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-c1b8fc03b1893c6c7732	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0fc0-4900000000-8071bee81ef6d0157bee	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-0f6021a437dc4ae1d589	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-2781bfef6ced20d65666	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-0900000000-5de87672862d9a87ffad	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a7211114eee7d2084964	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-3de8c91d628d34d62290	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-0900000000-1f155ed0ed5f83f86725	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0900000000-07eabe3745639209f133	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1900000000-b726329bdc2f6e86c331	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-a3d953ff50b9cf857473	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ec-2900000000-945fb87e55e153b51160	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-8838f76ce5faa9a04337	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-10871b30e21061e9ad03	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-001i-4900000000-6404e04bc67c64bf01fe	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver
Mammary Gland

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details
Mammary Gland	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31873721	details