1.0 2010-04-08 22:13:27 UTC 2025-11-19 02:08:00 UTC FDB018032 Methoxybrassitin Isolated from Chinese cabbage (Brassica campestris sspecies pekinensis, Cruciferae) inoculated with the bacterium Pseudomonas cichorii. Methoxybrassitin is found in cauliflower, chinese cabbage, and brassicas. 1-Methoxybrassitin Methoxybrassitin C12H14N2O2S 250.317 250.077598392 N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide N-[(1-methoxyindol-3-yl)methyl]methylsulfanylformamide 113900-63-3 CON1C=C(CNC(=O)SC)C2=C1C=CC=C2 InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15) BHXCFNZULGNWRA-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 Carbonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Organic carbonic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Sulfenyl compounds Thiocarbamic acid derivatives 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonic acid derivative Carbonyl group Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Pyrrole Substituted pyrrole Sulfenyl compound Thiocarbamic acid derivative logp 1.60 ALOGPS logs -2.76 ALOGPS solubility 4.37e-01 g/l ALOGPS melting_point Mp 94-96° logp 2.1 ChemAxon pka_strongest_acidic 15.75 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac N-[(1-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)formamide ChemAxon average_mass 250.317 ChemAxon mono_mass 250.077598392 ChemAxon smiles CON1C=C(CNC(=O)SC)C2=C1C=CC=C2 ChemAxon formula C12H14N2O2S ChemAxon inchi InChI=1S/C12H14N2O2S/c1-16-14-8-9(7-13-12(15)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,15) ChemAxon inchikey BHXCFNZULGNWRA-UHFFFAOYSA-N ChemAxon polar_surface_area 43.26 ChemAxon refractivity 70.64 ChemAxon polarizability 26.61 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16676 Specdb::CMs 166919 Specdb::MsMs 61590 Specdb::MsMs 61591 Specdb::MsMs 61592 Specdb::MsMs 118146 Specdb::MsMs 118147 Specdb::MsMs 118148 Specdb::MsMs 2277201 Specdb::MsMs 2277202 Specdb::MsMs 2277203 Specdb::MsMs 3088270 Specdb::MsMs 3088271 Specdb::MsMs 3088272 HMDB38637 Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711