1.0 2010-04-08 22:15:17 UTC 2019-11-26 03:19:31 UTC FDB020828 1-Methoxy-1H-indole-3-acetonitrile Stress metabolite from the Japanese radish Daikon (Raphanus sativus variety hortensis) inoculated with Pseudomonas cichorii and from clubroots of Chinese cabbage (Brassica pekinensis) infected with Plasmodiophora brassicae. 1-Methoxy-1H-indole-3-acetonitrile is found in chinese cabbage and brassicas. 1-Methoxy-1H-indole-3-acetonitrile, 9CI 1-Methoxyindoleacetonitrile C11H10N2O 186.2099 186.079312952 2-(1-methoxy-1H-indol-3-yl)acetonitrile 2-(1-methoxyindol-3-yl)acetonitrile 30536-48-2 CON1C=C(CC#N)C2=CC=CC=C12 InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3 LIJIPBYXIXTNLE-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 Nitriles Organooxygen compounds Organopnictogen compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonitrile Heteroaromatic compound Hydrocarbon derivative Nitrile Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Substituted pyrrole logp 2.58 ALOGPS logs -2.64 ALOGPS solubility 4.26e-01 g/l ALOGPS logp 1.47 ChemAxon pka_strongest_acidic 13.41 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 2-(1-methoxy-1H-indol-3-yl)acetonitrile ChemAxon average_mass 186.2099 ChemAxon mono_mass 186.079312952 ChemAxon smiles CON1C=C(CC#N)C2=CC=CC=C12 ChemAxon formula C11H10N2O ChemAxon inchi InChI=1S/C11H10N2O/c1-14-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6H2,1H3 ChemAxon inchikey LIJIPBYXIXTNLE-UHFFFAOYSA-N ChemAxon polar_surface_area 37.95 ChemAxon refractivity 55.09 ChemAxon polarizability 19.72 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12059 Specdb::CMs 135735 Specdb::CMs 143469 Specdb::MsIr 9107 Specdb::MsIr 9108 Specdb::MsMs 292549 Specdb::MsMs 292550 Specdb::MsMs 292551 Specdb::MsMs 332782 Specdb::MsMs 332783 Specdb::MsMs 332784 Specdb::MsMs 2434219 Specdb::MsMs 2434220 Specdb::MsMs 2434221 Specdb::MsMs 2503907 Specdb::MsMs 2503908 Specdb::MsMs 2503909 HMDB40973 #<Reference:0x00007f08cc6fcad0> Brassicas Unknown generic 3705 Chinese cabbage Type 1 specific Brassica rapa 3711