methyl 5-bromanyl-3-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-1H-indole-2-carboxylate

Systemtic Name: methyl 5-bromanyl-3-[2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoylamino]-1H-indole-2-carboxylate Openeye Name: methyl 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate CAS Name: 5-bromo-3-[[1-oxo-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethyl]amino]-1H-indole-2-carboxylic acid methyl ester IUPAC Name: methyl 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylate Traditional Name: 3-[[2-(4-benzylpiperazin-1-ium-1-yl)acetyl]amino]-5-bromo-1H-indole-2-carboxylic acid methyl ester Formula: C23H26BrN4O3+ MolecularWeight: 486.38154

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=C(N1)C=CC(=C2)Br)NC(=O)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H25BrN4O3/c1-31-23(30)22-21(18-13-17(24)7-8-19(18)25-22)26-20(29)15-28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,26,29)/p+1