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

Systemtic Name: 3-(4-azanylbutyl)-7-chloranyl-2-(2-methoxy-5-methylsulfanyl-phenyl)-1H-indole-4-carboxylic acid Openeye Name: 3-(4-aminobutyl)-7-chloro-2-(2-methoxy-5-methylsulfanyl-phenyl)-1H-indole-4-carboxylic acid CAS Name: 3-(4-aminobutyl)-7-chloro-2-[2-methoxy-5-(methylthio)phenyl]-1H-indole-4-carboxylic acid IUPAC Name: 3-(4-aminobutyl)-7-chloro-2-(2-methoxy-5-methylsulfanylphenyl)-1H-indole-4-carboxylic acid Traditional Name: 3-(4-aminobutyl)-7-chloro-2-[2-methoxy-5-(methylthio)phenyl]-1H-indole-4-carboxylic acid Formula: C21H23ClN2O3S MolecularWeight: 418.93692

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)SC)C2=C(C3=C(C=CC(=C3N2)Cl)C(=O)O)CCCCN

Isomeric SMILES

COC1=C(C=C(C=C1)SC)C2=C(C3=C(C=CC(=C3N2)Cl)C(=O)O)CCCCN

InChI

InChI=1S/C21H23ClN2O3S/c1-27-17-9-6-12(28-2)11-15(17)19-13(5-3-4-10-23)18-14(21(25)26)7-8-16(22)20(18)24-19/h6-9,11,24H,3-5,10,23H2,1-2H3,(H,25,26)