1.0 2016-09-30 22:53:48 UTC 2020-04-22 15:10:34 UTC BMDB0002302 BMDB02302 3-Indolepropionic acid beta-(3-Indolyl)propionic acid Indolepropionic acid b-(3-Indolyl)propionate b-(3-Indolyl)propionic acid beta-(3-Indolyl)propionate Β-(3-indolyl)propionate Β-(3-indolyl)propionic acid Indolepropionate Indole-3-propionate Indole propionate Indole-3-propanoic acid Indole-3-propionic acid 3-Indolepropionate 1H-Indole-3-propionate 1H-Indole-3-propionic acid 3-(1H-indol-3-yl)Propanoate 3-(1H-Indol-3-yl)propanoic acid 3-(1H-indol-3-yl)Propionate 3-(1H-Indol-3-yl)propionic acid 3-(2-Carboxyethyl)-1H-indole 3-(3-Indolyl)propanoate 3-(3-Indolyl)propanoic acid 3-(3-Indolyl)propionate 3-(3-Indolyl)propionic acid b-Indole-3-propionate b-Indole-3-propionic acid b-Indolepropionate b-Indolepropionic acid beta-Indole-3-propionate beta-Indole-3-propionic acid beta-Indolepropionate beta-Indolepropionic acid IPA 3-Indolepropionic acid 1H-Indole-3-propanoic acid 3-(Indole-3-yl)propanoic acid 3-(Indole-3-yl)propionic acid beta-(3-Indolyl)propanoic acid beta-Indole-3-propanoic acid beta-Indolepropanoic acid β-(3-Indolyl)propanoic acid β-Indole-3-propanoic acid β-Indole-3-propionic acid β-Indolepropanoic acid β-Indolepropionic acid C11H11NO2 189.2105 189.078978601 3-(1H-indol-3-yl)propanoic acid indolylpropionic acid 830-96-6 OC(=O)CCC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) GOLXRNDWAUTYKT-UHFFFAOYSA-N belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Indolyl carboxylic acids and derivatives 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 Indole Indolyl carboxylic acid 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 logp 2.04 ALOGPS logs -2.42 ALOGPS logp 2.15 ChemAxon pka_strongest_acidic 4.8 ChemAxon iupac 3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 189.2105 ChemAxon mono_mass 189.078978601 ChemAxon smiles OC(=O)CCC1=CNC2=C1C=CC=C2 ChemAxon formula C11H11NO2 ChemAxon inchi InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) ChemAxon inchikey GOLXRNDWAUTYKT-UHFFFAOYSA-N ChemAxon polar_surface_area 53.09 ChemAxon refractivity 53.05 ChemAxon polarizability 20 ChemAxon rotatable_bond_count 3 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::EiMs 1728 Specdb::MsIr 20 Specdb::MsIr 23 Specdb::MsIr 38 Specdb::MsIr 1728 Specdb::MsIr 1729 Specdb::MsIr 1730 Specdb::CMs 8921 Specdb::CMs 27581 Specdb::CMs 38359 Specdb::CMs 99763 Specdb::CMs 153783 Specdb::NmrOneD 1870 Specdb::NmrOneD 3991 Specdb::NmrOneD 166647 Specdb::MsMs 2049 Specdb::MsMs 2050 Specdb::MsMs 2051 Specdb::MsMs 5758 Specdb::MsMs 262620 Specdb::MsMs 262621 Specdb::MsMs 262622 Specdb::MsMs 282552 Specdb::MsMs 282553 Specdb::MsMs 282554 Specdb::MsMs 447358 Specdb::MsMs 452009 Specdb::MsMs 2252725 Specdb::MsMs 2253742 Specdb::MsMs 2253765 Specdb::MsMs 2254813 Specdb::MsMs 2254838 Specdb::MsMs 2255743 Specdb::MsMs 2255752 Specdb::MsMs 2256901 Specdb::MsMs 2257684 Specdb::MsMs 2257708 Specdb::MsMs 2258843 Specdb::MsMs 2258872 Specdb::MsMs 2259710 FDB000941 3744 DB02758 3613 C00000115 43580 3-Indolepropionic acid 6602 INDOLE-PROPIONATE Johnson, Herbert E.; Crosby, Donald G. 3-Indolepropionic acid. Journal of Organic Chemistry (1960), 25 569-71.