1.0 2010-04-08 22:04:46 UTC 2019-11-26 02:55:39 UTC FDB000935 Indole-beta-carboxylic acid Present in plants, e.g. apple (Pyrus malus), garden pea (Pisum sativum) and brassicas Indole-3-carboxylic acid is a normal urinary indolic tryptophan metabolite (PMID 4844607) and has been found elevated in patients with liver diseases (PMID 13905029). Indole-beta-carboxylic acid is found in many foods, some of which are brussel sprouts, pomes, pulses, and cucumber. 1H-Indole-3-carboxylate 1H-Indole-3-carboxylic acid 3-Indole Carboxylic acid 3-Indolecarboxylate 3-Indolecarboxylic acid 3-Indoleformate 3-Indoleformic acid 3-Indolylcarboxylate 3-Indolylcarboxylic acid ICO Indole - 3 Carboxylate Indole - 3 Carboxylic acid Indole-3-carboxylate Indole-3-carboxylic acid Indole-3-carboxylicacid Indole-b-carboxylic acid C9H7NO2 161.1574 161.047678473 1H-indole-3-carboxylic acid indole - 3 carboxylic acid 771-50-6 OC(=O)C1=CNC2=CC=CC=C12 InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) KMAKOBLIOCQGJP-UHFFFAOYSA-N belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Indolecarboxylic acids and derivatives Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolecarboxylic acids and derivatives Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indoles Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrrole carboxylic acids Substituted pyrroles Vinylogous amides Aromatic heteropolycyclic compound Azacycle Benzenoid Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Indole Indolecarboxylic acid derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Pyrrole-3-carboxylic acid Pyrrole-3-carboxylic acid or derivatives Substituted pyrrole Vinylogous amide indol-3-yl carboxylic acid Solid logp 1.79 ALOGPS logs -1.82 ALOGPS solubility 2.42e+00 g/l ALOGPS melting_point Mp 210-218° (198-200°) logp 1.73 ChemAxon pka_strongest_acidic 3.52 ChemAxon iupac 1H-indole-3-carboxylic acid ChemAxon average_mass 161.1574 ChemAxon mono_mass 161.047678473 ChemAxon smiles OC(=O)C1=CNC2=CC=CC=C12 ChemAxon formula C9H7NO2 ChemAxon inchi InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) ChemAxon inchikey KMAKOBLIOCQGJP-UHFFFAOYSA-N ChemAxon polar_surface_area 53.09 ChemAxon refractivity 44.4 ChemAxon polarizability 15.96 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 1924 Specdb::MsIr 1925 Specdb::MsIr 1926 Specdb::NmrTwoD 1883 Specdb::CMs 24731 Specdb::CMs 38567 Specdb::CMs 147565 Specdb::NmrOneD 1949 Specdb::NmrOneD 149460 Specdb::NmrOneD 149461 Specdb::NmrOneD 149462 Specdb::NmrOneD 149463 Specdb::NmrOneD 149464 Specdb::NmrOneD 149465 Specdb::NmrOneD 149466 Specdb::NmrOneD 149467 Specdb::NmrOneD 149468 Specdb::NmrOneD 149469 Specdb::NmrOneD 149470 Specdb::NmrOneD 149471 Specdb::NmrOneD 149472 Specdb::NmrOneD 149473 Specdb::NmrOneD 149474 Specdb::NmrOneD 149475 Specdb::NmrOneD 149476 Specdb::NmrOneD 149477 Specdb::NmrOneD 149478 Specdb::NmrOneD 149479 Specdb::NmrOneD 166325 Specdb::NmrOneD 166407 Specdb::MsMs 2242 Specdb::MsMs 2243 Specdb::MsMs 2244 Specdb::MsMs 5894 Specdb::MsMs 5895 Specdb::MsMs 320746 Specdb::MsMs 320747 Specdb::MsMs 320748 Specdb::MsMs 368194 Specdb::MsMs 368195 Specdb::MsMs 368196 Specdb::MsMs 374156 Specdb::MsMs 439294 Specdb::MsMs 445281 Specdb::MsMs 445282 Specdb::MsMs 445283 Specdb::MsMs 445284 Specdb::MsMs 445413 Specdb::MsMs 445414 Specdb::MsMs 445415 Specdb::MsMs 447451 Specdb::MsMs 447452 Specdb::MsMs 447453 Specdb::MsMs 447454 Specdb::MsMs 448230 HMDB03320 24809 ICO #<Reference:0x000055ce31d350b8> #<Reference:0x000055ce31d34f00> #<Reference:0x000055ce31d34d48> Barley Type 1 specific Hordeum vulgare 4513 Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Common beet Type 1 specific Beta vulgaris 161934 Common pea Type 1 specific Pisum sativum 3888 Cucumber Type 1 specific Cucumis sativus 3659 Pomes Unknown generic Pulses Unknown generic Wakame Type 1 specific Undaria pinnatifida 74381