1.0 2016-09-30 22:35:47 UTC 2020-06-04 20:20:11 UTC BMDB0000738 BMDB00738 Indole 2,3-Benzopyrrole indol 1-Azaindene 1-Benzazole Benzo[b]pyrrole Ketole Indole C8H7N 117.1479 117.057849229 1H-indole indole 120-72-9 N1C=CC2=C1C=CC=C2 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Indoles Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Pyrroles Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrole Aromatic heteropolycyclic compounds an indole indole polycyclic heteroarene Solid melting_point 52.5 °C water_solubility 3.56 mg/mL logp 2.14 HANSCH,C ET AL. (1995) logp 2.29 ALOGPS logs -1.34 ALOGPS logp 2.07 ChemAxon pka_strongest_acidic 16.44 ChemAxon iupac 1H-indole ChemAxon average_mass 117.1479 ChemAxon mono_mass 117.057849229 ChemAxon smiles N1C=CC2=C1C=CC=C2 ChemAxon formula C8H7N ChemAxon inchi InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H ChemAxon inchikey SIKJAQJRHWYJAI-UHFFFAOYSA-N ChemAxon polar_surface_area 15.79 ChemAxon refractivity 37.14 ChemAxon polarizability 12.82 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 0 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::EiMs 319 Specdb::MsIr 811 Specdb::MsIr 812 Specdb::MsIr 813 Specdb::NmrTwoD 1035 Specdb::NmrTwoD 1457 Specdb::NmrOneD 1511 Specdb::NmrOneD 2184 Specdb::NmrOneD 2875 Specdb::NmrOneD 5138 Specdb::NmrOneD 5139 Specdb::MsMs 1047 Specdb::MsMs 1048 Specdb::MsMs 1049 Specdb::MsMs 4590 Specdb::MsMs 4591 Specdb::MsMs 4592 Specdb::MsMs 4593 Specdb::MsMs 182706 Specdb::MsMs 182707 Specdb::MsMs 182708 Specdb::MsMs 183054 Specdb::MsMs 183055 Specdb::MsMs 183056 Specdb::MsMs 447947 Specdb::MsMs 448373 Specdb::MsMs 448374 Specdb::MsMs 448375 Specdb::MsMs 448376 Specdb::MsMs 448377 Specdb::MsMs 448378 Specdb::MsMs 448379 Specdb::MsMs 448380 Specdb::MsMs 448381 Specdb::MsMs 448382 Specdb::MsMs 448383 Specdb::CMs 2683 Specdb::CMs 27171 Specdb::CMs 27342 Specdb::CMs 27536 Specdb::CMs 99600 Specdb::CMs 99601 Specdb::CMs 99602 Specdb::CMs 148814 Epidermis Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Fibroblasts Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Intestine Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Neuron Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Ruminal Fluid 200 +/- 100 uM after feeding tryptophane Nocerini MR, Honeyfield DC, Carlson JR, Breeze RG: Reduction of 3-methylindole production and prevention of acute bovine pulmonary edema and emphysema with lasalocid. J Anim Sci. 1985 Jan;60(1):232-8. 3972744 FDB012008 776 DB04532 C00463 16881 798 C00001418 INDOLE Indole 286 Grigoleit, Georg; Oberkobusch, Rudolf; Collin, Gerd. Indole from 2-ethylaniline. Ger. Offen. (1973), 6 pp.