ethyl 5-acetyloxy-6-bromanyl-1-methyl-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]indole-3-carboxylate

Systemtic Name: ethyl 5-acetyloxy-6-bromanyl-1-methyl-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]indole-3-carboxylate Openeye Name: ethyl 5-acetoxy-6-bromo-1-methyl-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]indole-3-carboxylate CAS Name: 5-acetyloxy-2-[[[amino(phenylimino)methyl]thio]methyl]-6-bromo-1-methyl-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-acetyloxy-6-bromo-1-methyl-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]indole-3-carboxylate Traditional Name: 5-acetoxy-6-bromo-1-methyl-2-[[(N'-phenylamidino)thio]methyl]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)C)CSC(=NC3=CC=CC=C3)N

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC(=O)C)Br)C)CSC(=NC3=CC=CC=C3)N

InChI

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