1.0 2010-04-08 22:13:20 UTC 2019-11-26 03:15:17 UTC FDB017822 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole Intermediate in the enzymic hydrolysis of 3-Indolylmethyl glucosinolate <ht>CDQ62-K</ht> from rape Brassica napus. 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole is found in brassicas. (1-Methoxyindol-3-yl)methyl isothiocyanate C11H10N2OS 218.275 218.051383642 3-(isothiocyanatomethyl)-1-methoxy-1H-indole 3-(isothiocyanatomethyl)-1-methoxyindole 126769-93-5 CON1C=C(CN=C=S)C2=CC=CC=C12 InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3 FLURSKCCKANNKS-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 Isothiocyanates Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles 3-alkylindole Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Isothiocyanate Organic 1,3-dipolar compound Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole logp 3.55 ALOGPS logs -3.87 ALOGPS solubility 2.95e-02 g/l ALOGPS logp 2.6 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac 3-(isothiocyanatomethyl)-1-methoxy-1H-indole ChemAxon average_mass 218.275 ChemAxon mono_mass 218.051383642 ChemAxon smiles CON1C=C(CN=C=S)C2=CC=CC=C12 ChemAxon formula C11H10N2OS ChemAxon inchi InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3 ChemAxon inchikey FLURSKCCKANNKS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.52 ChemAxon refractivity 64.69 ChemAxon polarizability 23.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24180 Specdb::CMs 174872 Specdb::MsMs 106170 Specdb::MsMs 106171 Specdb::MsMs 106172 Specdb::MsMs 172839 Specdb::MsMs 172840 Specdb::MsMs 172841 Specdb::MsMs 2473955 Specdb::MsMs 2473956 Specdb::MsMs 2473957 Specdb::MsMs 2491562 Specdb::MsMs 2491563 Specdb::MsMs 2491564 HMDB38463 #<Reference:0x000055ce31984ec8> Brassicas Unknown generic 3705