1.0 2010-04-08 22:13:27 UTC 2019-11-26 03:15:35 UTC FDB018028 (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one Alkaloid from brassicas inoculated with Pseudomonas cichorii. (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one is found in brassicas. C10H8N2O2 188.1827 188.05857751 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile 2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile 137761-24-1 OC1(CC#N)C(=O)NC2=C1C=CC=C2 InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) IXOBWMNTICTXOJ-UHFFFAOYSA-N belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Indolines Organic compounds Organoheterocyclic compounds Indoles and derivatives Indolines Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Carbonyl compounds Hydrocarbon derivatives Lactams Nitriles Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Tertiary alcohols Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonitrile Carbonyl group Carboxamide group Carboxylic acid derivative Dihydroindole Hydrocarbon derivative Lactam Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Tertiary alcohol logp 0.54 ALOGPS logs -1.50 ALOGPS solubility 5.93e+00 g/l ALOGPS logp 0.21 ChemAxon pka_strongest_acidic 11.24 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 2-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)acetonitrile ChemAxon average_mass 188.1827 ChemAxon mono_mass 188.05857751 ChemAxon smiles OC1(CC#N)C(=O)NC2=C1C=CC=C2 ChemAxon formula C10H8N2O2 ChemAxon inchi InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13) ChemAxon inchikey IXOBWMNTICTXOJ-UHFFFAOYSA-N ChemAxon polar_surface_area 73.12 ChemAxon refractivity 50.65 ChemAxon polarizability 18.23 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9604 Specdb::CMs 45950 Specdb::CMs 135377 Specdb::CMs 143111 Specdb::MsMs 97497 Specdb::MsMs 97498 Specdb::MsMs 97499 Specdb::MsMs 162228 Specdb::MsMs 162229 Specdb::MsMs 162230 Specdb::MsMs 2701795 Specdb::MsMs 2701796 Specdb::MsMs 2701797 Specdb::MsMs 3006411 Specdb::MsMs 3006412 Specdb::MsMs 3006413 Specdb::MsIr 7996 Specdb::MsIr 7997 Specdb::MsIr 7998 Specdb::NmrOneD 27742 Specdb::NmrOneD 27743 Specdb::NmrOneD 27744 Specdb::NmrOneD 27745 Specdb::NmrOneD 27746 Specdb::NmrOneD 27747 Specdb::NmrOneD 27748 Specdb::NmrOneD 27749 Specdb::NmrOneD 27750 Specdb::NmrOneD 27751 Specdb::NmrOneD 27752 Specdb::NmrOneD 27753 Specdb::NmrOneD 27754 Specdb::NmrOneD 27755 Specdb::NmrOneD 27756 Specdb::NmrOneD 27757 Specdb::NmrOneD 27758 Specdb::NmrOneD 27759 Specdb::NmrOneD 27760 Specdb::NmrOneD 27761 HMDB38633 #<Reference:0x000055ce304e7ec0> Brassicas Unknown generic 3705