octyl 5-acetyloxy-6-bromanyl-2-(carbamimidoylsulfanylmethyl)-1-methyl-indole-3-carboxylate

Systemtic Name: octyl 5-acetyloxy-6-bromanyl-2-(carbamimidoylsulfanylmethyl)-1-methyl-indole-3-carboxylate Openeye Name: octyl 5-acetoxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-methyl-indole-3-carboxylate CAS Name: 5-acetyloxy-6-bromo-2-[(carbamimidoylthio)methyl]-1-methyl-3-indolecarboxylic acid octyl ester IUPAC Name: octyl 5-acetyloxy-6-bromo-2-(carbamimidoylsulfanylmethyl)-1-methylindole-3-carboxylate Traditional Name: 5-acetoxy-2-[(amidinothio)methyl]-6-bromo-1-methyl-indole-3-carboxylic acid octyl ester Formula: C22H30BrN3O4S MolecularWeight: 512.4603

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30BrN3O4S/c1-4-5-6-7-8-9-10-29-21(28)20-15-11-19(30-14(2)27)16(23)12-17(15)26(3)18(20)13-31-22(24)25/h11-12H,4-10,13H2,1-3H3,(H3,24,25)