1.0 2010-04-08 22:09:39 UTC 2019-11-26 03:04:57 UTC FDB011467 Tanakamine Alkaloid from the stems of Limonia acidissima (wood apple). Tanakamine is found in fruits. 2-(1H-Indol-3-yl)-3-methyl-1,3-butanediol, 9CI C13H17NO2 219.2796 219.125928793 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol 106449-17-6 CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3 YIOZHBVIUYOSFP-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. 3-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Organonitrogen compounds Organopnictogen compounds Primary alcohols Substituted pyrroles Tertiary alcohols 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary alcohol Pyrrole Substituted pyrrole Tertiary alcohol logp 1.95 ALOGPS logs -2.33 ALOGPS solubility 1.03e+00 g/l ALOGPS logp 1.26 ChemAxon pka_strongest_acidic 14.7 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol ChemAxon average_mass 219.2796 ChemAxon mono_mass 219.125928793 ChemAxon smiles CC(C)(O)C(CO)C1=CNC2=CC=CC=C12 ChemAxon formula C13H17NO2 ChemAxon inchi InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3 ChemAxon inchikey YIOZHBVIUYOSFP-UHFFFAOYSA-N ChemAxon polar_surface_area 56.25 ChemAxon refractivity 64.07 ChemAxon polarizability 24.26 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12508 Specdb::CMs 43286 Specdb::CMs 146190 Specdb::MsMs 84654 Specdb::MsMs 84655 Specdb::MsMs 84656 Specdb::MsMs 146550 Specdb::MsMs 146551 Specdb::MsMs 146552 Specdb::MsMs 2442511 Specdb::MsMs 2442512 Specdb::MsMs 2442513 Specdb::MsMs 2520626 Specdb::MsMs 2520627 Specdb::MsMs 2520628 HMDB33429 #<Reference:0x000055ce33044e10> Fruits Unknown generic