1.0 2011-09-21 00:28:12 UTC 2015-07-21 06:57:38 UTC FDB023329 3-Methyldioxyindole 3-Methyldioxyindole is a metabolite of aldehyde dehydrogenase (NAD+) (K00128)(EC 1.2.1.3) formed during 3-methylindole metabolism (PMID: 88251990). It is the major urinary metabolite of 3-methylindole. (PMID: 2519781). It is thought that 3-Methyldioxyindole is an in vivo oxidation product of 3-methylindole which is a metabolic product of tryptophan, produced by bacteria in the colon (PMID: 2796599) [HMDB] 1,3-dihydro-3-Hydroxy-3-methyl-2H-indol-2-one 3-hydroxy-3-methyl-2-Indolinone 3-hydroxy-3-methyl-Oxindole 3-hydroxy-3-methyloxindole C9H9NO2 163.1733 163.063328537 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one 3-hydroxy-3-methyloxindole 3040-34-4 CC1(O)C(=O)NC2=CC=CC=C12 InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) XCHBYBKNFIOSBB-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 Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Tertiary alcohols Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Dihydroindole Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Tertiary alcohol hydroxyindoles methylindole oxindole Solid logp 0.88 ALOGPS logs -1.17 ALOGPS solubility 1.10e+01 g/l ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 11.78 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 3-hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one ChemAxon average_mass 163.1733 ChemAxon mono_mass 163.063328537 ChemAxon smiles CC1(O)C(=O)NC2=CC=CC=C12 ChemAxon formula C9H9NO2 ChemAxon inchi InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) ChemAxon inchikey XCHBYBKNFIOSBB-UHFFFAOYSA-N ChemAxon polar_surface_area 49.33 ChemAxon refractivity 45.64 ChemAxon polarizability 16.36 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11561 Specdb::CMs 38728 Specdb::CMs 163840 Specdb::MsIr 2155 Specdb::MsIr 2156 Specdb::MsIr 2157 Specdb::MsMs 291505 Specdb::MsMs 291506 Specdb::MsMs 291507 Specdb::MsMs 331435 Specdb::MsMs 331436 Specdb::MsMs 331437 Specdb::MsMs 2710838 Specdb::MsMs 2710839 Specdb::MsMs 2710840 Specdb::MsMs 2995373 Specdb::MsMs 2995374 Specdb::MsMs 2995375 Specdb::NmrOneD 41802 Specdb::NmrOneD 41803 Specdb::NmrOneD 41804 Specdb::NmrOneD 41805 Specdb::NmrOneD 41806 Specdb::NmrOneD 41807 Specdb::NmrOneD 41808 Specdb::NmrOneD 41809 Specdb::NmrOneD 41810 Specdb::NmrOneD 41811 Specdb::NmrOneD 41812 Specdb::NmrOneD 41813 Specdb::NmrOneD 41814 Specdb::NmrOneD 41815 Specdb::NmrOneD 41816 Specdb::NmrOneD 41817 Specdb::NmrOneD 41818 Specdb::NmrOneD 41819 Specdb::NmrOneD 41820 Specdb::NmrOneD 41821 HMDB04186 28254 #<Reference:0x000055ce324f2f30> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823