ethyl 6-bromanyl-1-cyclohexyl-2-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5-oxidanyl-indole-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-1-cyclohexyl-2-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]-5-oxidanyl-indole-3-carboxylate Openeye Name: ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(o-tolyl)piperazin-1-ium-1-yl]methyl]indole-3-carboxylate CAS Name: 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(2-methylphenyl)-1-piperazin-1-iumyl]methyl]-3-indolecarboxylic acid ethyl ester IUPAC Name: ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(2-methylphenyl)piperazin-1-ium-1-yl]methyl]indole-3-carboxylate Traditional Name: 6-bromo-1-cyclohexyl-5-hydroxy-2-[[4-(o-tolyl)piperazin-1-ium-1-yl]methyl]indole-3-carboxylic acid ethyl ester Formula: C29H37BrN3O3+ MolecularWeight: 555.52638

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3CCCCC3)C[NH+]4CCN(CC4)C5=CC=CC=C5C

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C3CCCCC3)C[NH+]4CCN(CC4)C5=CC=CC=C5C

InChI

InChI=1S/C29H36BrN3O3/c1-3-36-29(35)28-22-17-27(34)23(30)18-25(22)33(21-10-5-4-6-11-21)26(28)19-31-13-15-32(16-14-31)24-12-8-7-9-20(24)2/h7-9,12,17-18,21,34H,3-6,10-11,13-16,19H2,1-2H3/p+1