1.0 2010-04-08 22:10:47 UTC 2019-11-26 03:08:36 UTC FDB013560 1-Methyl-3-(2-thiazolyl)-1H-indole From Capsella bursa-pastoris (shepherd's purse) infected with Alternaria brassicae. 1-Methyl-3-(2-thiazolyl)-1H-indole is found in herbs and spices and fruits. 1-Methyl-3-(2-thiazolyl)-1H-indole, 9CI 1-Methylcamalexin C12H10N2S 214.286 214.05646902 1-methyl-3-(1,3-thiazol-2-yl)-1H-indole 1-methyl-3-(1,3-thiazol-2-yl)indole 194155-86-7 CN1C=C(C2=NC=CS2)C2=CC=CC=C12 InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3 UZRNJZSSOYHALG-UHFFFAOYSA-N belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position. N-alkylindoles Organic compounds Organoheterocyclic compounds Indoles and derivatives N-alkylindoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Indoles N-methylpyrroles Organonitrogen compounds Organopnictogen compounds Thiazoles Aromatic heteropolycyclic compound Azacycle Azole Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole N-alkylindole N-methylpyrrole Organic nitrogen compound Organonitrogen compound Organopnictogen compound Pyrrole Substituted pyrrole Thiazole logp 3.14 ALOGPS logs -3.08 ALOGPS solubility 1.79e-01 g/l ALOGPS logp 2.98 ChemAxon pka_strongest_basic 2.38 ChemAxon iupac 1-methyl-3-(1,3-thiazol-2-yl)-1H-indole ChemAxon average_mass 214.286 ChemAxon mono_mass 214.05646902 ChemAxon smiles CN1C=C(C2=NC=CS2)C2=CC=CC=C12 ChemAxon formula C12H10N2S ChemAxon inchi InChI=1S/C12H10N2S/c1-14-8-10(12-13-6-7-15-12)9-4-2-3-5-11(9)14/h2-8H,1H3 ChemAxon inchikey UZRNJZSSOYHALG-UHFFFAOYSA-N ChemAxon polar_surface_area 17.82 ChemAxon refractivity 72.35 ChemAxon polarizability 23.3 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14702 Specdb::CMs 146348 Specdb::MsMs 55656 Specdb::MsMs 55657 Specdb::MsMs 55658 Specdb::MsMs 110850 Specdb::MsMs 110851 Specdb::MsMs 110852 Specdb::MsMs 2428654 Specdb::MsMs 2428655 Specdb::MsMs 2428656 Specdb::MsMs 2506607 Specdb::MsMs 2506608 Specdb::MsMs 2506609 HMDB34965 #<Reference:0x000055ce328ce280> Fruits Unknown generic Herbs and Spices Unknown generic