1.0 2016-09-30 22:51:10 UTC 2020-05-11 20:45:10 UTC BMDB0002096 BMDB02096 3-Indolebutyric acid 1H-Indole-3-butanoic acid 3-Indolyl-gamma-butyric acid 4-(indol-3-yl)Butyric acid 4-indol-3-Ylbutyric acid IBA Indole-3-butanoic acid Indolebutyric acid Seradix Indole-3-butyric acid 1H-Indole-3-butanoate 3-Indolyl-g-butyrate 3-Indolyl-g-butyric acid 3-Indolyl-gamma-butyrate 3-Indolyl-γ-butyrate 3-Indolyl-γ-butyric acid 4-(indol-3-yl)Butyrate 4-indol-3-Ylbutyrate Indole-3-butanoate Indolebutyrate Indole-3-butyrate 3-Indolebutyrate Indolebutyric acid, monoammonium salt Indolebutyric acid, monopotassium salt Indolebutyric acid, monosodium salt 1H-Indole-3-butyrate 1H-Indole-3-butyric acid 3-Indole butyrate 3-Indole butyric acid 3-Indolylbutyric acid 3-Iodolebutyrate 4-(1H-indol-3-yl)-Butyrate 4-(1H-indol-3-yl)-Butyric acid 4-(1H-indol-3-yl)Butanoate 4-(1H-Indol-3-yl)butanoic acid 4-(3-1H-Indolyl)butyrate 4-(3-1H-Indolyl)butyric acid 4-(3-Indole)-butyrate 4-(3-Indole)-butyric acid 4-(3-Indolyl)butyrate 4-(3-Indolyl)butyric acid 4-(Indolyl)- butyrate 4-(Indolyl)- butyric acid 4-indol-3-Ylbutyric-acid b-Indolebutyrate b-Indolebutyric acid beta-Indolebutyrate beta-Indolebutyric acid Indole 3-butyrate Indole 3-butyric acid Indole-3 butyrate Indole-3 butyric acid Indole-3-butrylate Indole-3-butrylic acid Indolyl-3-butyrate Indolyl-3-butyric acid 3-Indolebutyric acid 4-(1H-Indol-3-yl)butyric acid 4-(3-Indolyl)butanoic acid 4-(Indol-3-yl)butanoate [3-(3-Indolyl)propyl]carboxylic acid beta-IBA beta-Indolylbutyric acid gamma-(Indol-3-yl)butyric acid gamma-(Indole-3)-butyric acid β-IBA β-Indolebutyric acid β-Indolylbutyric acid γ-(Indol-3-yl)butyric acid γ-(Indole-3)-butyric acid C12H13NO2 203.2371 203.094628665 4-(1H-indol-3-yl)butanoic acid 3-indolebutyric acid 133-32-4 OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) JTEDVYBZBROSJT-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 Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Substituted pyrrole Aromatic heteropolycyclic compounds indol-3-yl carboxylic acid Solid melting_point 124.5 °C water_solubility 0.25 mg/mL at 20 °C logp 2.3 HANSCH,C ET AL. (1995) logp 2.38 ALOGPS logs -2.76 ALOGPS logp 2.6 ChemAxon pka_strongest_acidic 4.86 ChemAxon iupac 4-(1H-indol-3-yl)butanoic acid ChemAxon average_mass 203.2371 ChemAxon mono_mass 203.094628665 ChemAxon smiles OC(=O)CCCC1=CNC2=C1C=CC=C2 ChemAxon formula C12H13NO2 ChemAxon inchi InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) ChemAxon inchikey JTEDVYBZBROSJT-UHFFFAOYSA-N ChemAxon polar_surface_area 53.09 ChemAxon refractivity 57.65 ChemAxon polarizability 22.03 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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::NmrOneD 1851 Specdb::NmrOneD 166607 Specdb::CMs 1838 Specdb::CMs 1859 Specdb::CMs 6268 Specdb::CMs 27706 Specdb::CMs 31392 Specdb::CMs 31393 Specdb::CMs 38266 Specdb::CMs 169480 Specdb::NmrTwoD 1791 Specdb::MsMs 1999 Specdb::MsMs 2000 Specdb::MsMs 2001 Specdb::MsMs 5714 Specdb::MsMs 5715 Specdb::MsMs 5716 Specdb::MsMs 5717 Specdb::MsMs 5718 Specdb::MsMs 5719 Specdb::MsMs 5720 Specdb::MsMs 5721 Specdb::MsMs 5722 Specdb::MsMs 5723 Specdb::MsMs 5724 Specdb::MsMs 246489 Specdb::MsMs 246490 Specdb::MsMs 246491 Specdb::MsMs 266433 Specdb::MsMs 266434 Specdb::MsMs 266435 Specdb::MsMs 437977 Specdb::MsMs 437978 Specdb::MsMs 437979 Specdb::MsMs 437980 Specdb::MsMs 437981 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 Platelet 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 FDB001404 DB02740 8298 8617 C11284 33070 C00000116 CPD-10507 Indole-3-butyric_acid 6485 Polaczkowa, W.; Porowska, N. 3-Indolebutyric acid. Przemysl Chemiczny (1950), 6 340-3.