1.0 2010-04-08 22:05:06 UTC 2025-11-18 22:32:54 UTC FDB001779 Rutalexin Rutalexin is a member of the class of compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Rutalexin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rutalexin can be found in chinese cabbage, which makes rutalexin a potential biomarker for the consumption of this food product. C11H8N2O2S 232.258 232.0306482 3-methyl-2H,3H,4H,9H-[1,3]thiazino[6,5-b]indole-2,4-dione 3-methyl-9H-[1,3]thiazino[6,5-b]indole-2,4-dione 722455-60-9 CN1C(=O)SC2=C(C3=CC=CC=C3N2)C1=O InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3 NJGJFPPBMOBRGB-UHFFFAOYSA-N belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Indoles Organic compounds Organoheterocyclic compounds Indoles and derivatives Indoles Aromatic heteropolycyclic compounds Azacyclic compounds Benzenoids Heteroaromatic compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrroles Vinylogous amides Aromatic heteropolycyclic compound Azacycle Benzenoid Heteroaromatic compound Hydrocarbon derivative Indole Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Vinylogous amide logp 1.75 ALOGPS logs -2.67 ALOGPS solubility 5.02e-01 g/l ALOGPS logp 2 ChemAxon pka_strongest_acidic 10.28 ChemAxon pka_strongest_basic -8 ChemAxon iupac 3-methyl-2H,3H,4H,9H-[1,3]thiazino[6,5-b]indole-2,4-dione ChemAxon average_mass 232.258 ChemAxon mono_mass 232.0306482 ChemAxon smiles CN1C(=O)SC2=C(C3=CC=CC=C3N2)C1=O ChemAxon formula C11H8N2O2S ChemAxon inchi InChI=1S/C11H8N2O2S/c1-13-10(14)8-6-4-2-3-5-7(6)12-9(8)16-11(13)15/h2-5,12H,1H3 ChemAxon inchikey NJGJFPPBMOBRGB-UHFFFAOYSA-N ChemAxon polar_surface_area 53.17 ChemAxon refractivity 61.73 ChemAxon polarizability 22.92 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 52098 Specdb::MsMs 52099 Specdb::MsMs 52100 Specdb::MsMs 153867 Specdb::MsMs 153868 Specdb::MsMs 153869 Specdb::MsMs 3598441 Specdb::MsMs 3598442 Specdb::MsMs 3598443 Specdb::MsMs 3598444 Specdb::MsMs 3598445 Specdb::MsMs 3598446 Chinese cabbage Type 1 specific Brassica rapa 3711