3-(4-azanylbutyl)-2-(2-methoxy-5-methylsulfanyl-phenyl)-7-methyl-1H-indole-4-carboxylic acid

Systemtic Name: 3-(4-azanylbutyl)-2-(2-methoxy-5-methylsulfanyl-phenyl)-7-methyl-1H-indole-4-carboxylic acid Openeye Name: 3-(4-aminobutyl)-2-(2-methoxy-5-methylsulfanyl-phenyl)-7-methyl-1H-indole-4-carboxylic acid CAS Name: 3-(4-aminobutyl)-2-[2-methoxy-5-(methylthio)phenyl]-7-methyl-1H-indole-4-carboxylic acid IUPAC Name: 3-(4-aminobutyl)-2-(2-methoxy-5-methylsulfanylphenyl)-7-methyl-1H-indole-4-carboxylic acid Traditional Name: 3-(4-aminobutyl)-2-[2-methoxy-5-(methylthio)phenyl]-7-methyl-1H-indole-4-carboxylic acid Formula: C22H26N2O3S MolecularWeight: 398.51844

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=C(C=C1)C(=O)O)C(=C(N2)C3=C(C=CC(=C3)SC)OC)CCCCN

Isomeric SMILES

CC1=C2C(=C(C=C1)C(=O)O)C(=C(N2)C3=C(C=CC(=C3)SC)OC)CCCCN

InChI

InChI=1S/C22H26N2O3S/c1-13-7-9-16(22(25)26)19-15(6-4-5-11-23)21(24-20(13)19)17-12-14(28-3)8-10-18(17)27-2/h7-10,12,24H,4-6,11,23H2,1-3H3,(H,25,26)