1.0 2016-09-30 23:22:58 UTC 2020-04-22 15:17:44 UTC BMDB0006524 BMDB06524 3-Indoleacetonitrile (indol-3-yl)Acetonitrile (Indole-3-yl)acetonitrile 3-(Cyanomethyl)indole 3-Indolylacetonitrile indol-3-Ylacetonitrile Indole-3-acetonitrile (3-Indolyl)acetonitrile 1H-indol-3-Ylacetonitrile 1H-Indole-3-acetonitrile 3-Cyanomethyl-1H-indole 3-Indolacetonitrile 3-Indolyl-acetonitrile b-Indoleacetonitrile beta-Indoleacetonitrile IAN Indoleacetonitrile Indolyl-3-acetonitrile Indolylacetonitril Indolylacetonitrile Usaf CB-29 3-Indoleacetonitrile (1H-Indol-3-yl)acetonitrile C10H8N2 156.1839 156.068748266 2-(1H-indol-3-yl)acetonitrile indole-3-acetonitrile 771-51-7 N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 DMCPFOBLJMLSNX-UHFFFAOYSA-N 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. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles 3-alkylindoles Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Nitriles Organopnictogen compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonitrile Heteroaromatic compound Hydrocarbon derivative Nitrile Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds a small molecule indoles nitrile Solid melting_point 35 - 37 °C logp 2.73 ALOGPS logs -2.49 ALOGPS logp 1.77 ChemAxon pka_strongest_acidic 14.25 ChemAxon iupac 2-(1H-indol-3-yl)acetonitrile ChemAxon average_mass 156.1839 ChemAxon mono_mass 156.068748266 ChemAxon smiles N#CCC1=CNC2=C1C=CC=C2 ChemAxon formula C10H8N2 ChemAxon inchi InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 ChemAxon inchikey DMCPFOBLJMLSNX-UHFFFAOYSA-N ChemAxon polar_surface_area 39.58 ChemAxon refractivity 47.43 ChemAxon polarizability 16.74 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 1592 Specdb::CMs 13798 Specdb::CMs 30358 Specdb::CMs 30831 Specdb::CMs 31540 Specdb::CMs 32138 Specdb::CMs 171614 Specdb::NmrOneD 3978 Specdb::NmrOneD 4263 Specdb::EiMs 1956 Specdb::MsMs 19922 Specdb::MsMs 19923 Specdb::MsMs 19924 Specdb::MsMs 20978 Specdb::MsMs 20979 Specdb::MsMs 20980 Specdb::MsMs 21473 Specdb::MsMs 21474 Specdb::MsMs 21475 Specdb::MsMs 22529 Specdb::MsMs 22530 Specdb::MsMs 22531 Specdb::MsMs 437967 Specdb::MsMs 437968 Specdb::MsMs 437969 Specdb::MsMs 437970 Specdb::MsMs 437971 Specdb::MsMs 445459 Specdb::MsMs 445460 Specdb::MsMs 445461 Specdb::MsMs 446365 Specdb::MsMs 446366 Specdb::MsMs 446367 Specdb::MsMs 446368 Specdb::MsMs 446369 Specdb::MsIr 2412 Specdb::MsIr 2413 Specdb::MsIr 2414 FDB001365 C02938 C00000107 312357 351795 17566 INDOLEYL-CPD 1724337 Ahmad, A.; Spenser, Ian D. 3-Indolepyruvic acid oxime as the precursor of 3-indoleacetonitrile. Canadian Journal of Chemistry (1960), 38 1625-34.