ethyl 5-acetyloxy-6-bromanyl-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-6-bromanyl-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate Openeye Name: ethyl 5-acetoxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(p-tolyl)indole-3-carboxylate CAS Name: 5-acetyloxy-6-bromo-2-[(carbamimidoylthio)methyl]-1-(4-methylphenyl)-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-(4-methylphenyl)indole-3-carboxylate Traditional Name: 5-acetoxy-2-[(amidinothio)methyl]-6-bromo-1-(p-tolyl)indole-3-carboxylic acid ethyl ester Formula: C22H22BrN3O4S MolecularWeight: 504.39678

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)C)CSC(=N)N

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C3=CC=C(C=C3)C)CSC(=N)N

InChI

InChI=1S/C22H22BrN3O4S/c1-4-29-21(28)20-15-9-19(30-13(3)27)16(23)10-17(15)26(18(20)11-31-22(24)25)14-7-5-12(2)6-8-14/h5-10H,4,11H2,1-3H3,(H3,24,25)