1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:18 UTC FDB001862 Rapalexin A Rapalexin a 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. Rapalexin a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Rapalexin a can be found in chinese cabbage, which makes rapalexin a a potential biomarker for the consumption of this food product. C10H8N2OS 204.248 204.035733578 3-isothiocyanato-4-methoxy-1H-indole 3-isothiocyanato-4-methoxy-1H-indole 929083-72-7 COC1=C2C(NC=C2N=C=S)=CC=C1 InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3 DJDFPSQNQFBWJR-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 Alkyl aryl ethers Anisoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Isothiocyanates Organonitrogen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Ether Heteroaromatic compound Hydrocarbon derivative Indole 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 3.13 ALOGPS logs -3.71 ALOGPS solubility 3.98e-02 g/l ALOGPS logp 2.94 ChemAxon pka_strongest_acidic 14.32 ChemAxon pka_strongest_basic -0.58 ChemAxon iupac 3-isothiocyanato-4-methoxy-1H-indole ChemAxon average_mass 204.248 ChemAxon mono_mass 204.035733578 ChemAxon smiles COC1=C2C(NC=C2N=C=S)=CC=C1 ChemAxon formula C10H8N2OS ChemAxon inchi InChI=1S/C10H8N2OS/c1-13-9-4-2-3-7-10(9)8(5-11-7)12-6-14/h2-5,11H,1H3 ChemAxon inchikey DJDFPSQNQFBWJR-UHFFFAOYSA-N ChemAxon polar_surface_area 37.38 ChemAxon refractivity 60.67 ChemAxon polarizability 20.98 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 98103 Specdb::MsMs 98104 Specdb::MsMs 98105 Specdb::MsMs 162948 Specdb::MsMs 162949 Specdb::MsMs 162950 Specdb::MsMs 3598813 Specdb::MsMs 3598814 Specdb::MsMs 3598815 Specdb::MsMs 3598816 Specdb::MsMs 3598817 Specdb::MsMs 3598818 Chinese cabbage Type 1 specific Brassica rapa 3711