ethyl 6-bromanyl-5-methoxy-1-methyl-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]indole-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-5-methoxy-1-methyl-2-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]indole-3-carboxylate Openeye Name: ethyl 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-bromo-5-methoxy-1-methyl-indole-3-carboxylate CAS Name: 6-bromo-5-methoxy-1-methyl-2-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-bromo-5-methoxy-1-methylindole-3-carboxylate Traditional Name: 2-[(4-benzylpiperazin-1-ium-1-yl)methyl]-6-bromo-5-methoxy-1-methyl-indole-3-carboxylic acid ethyl ester Formula: C25H31BrN3O3+ MolecularWeight: 501.43594

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC)Br)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)OC)Br)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H30BrN3O3/c1-4-32-25(30)24-19-14-23(31-3)20(26)15-21(19)27(2)22(24)17-29-12-10-28(11-13-29)16-18-8-6-5-7-9-18/h5-9,14-15H,4,10-13,16-17H2,1-3H3/p+1