6-bromanyl-3-ethoxycarbonyl-1-(phenylmethyl)-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]methyl]indol-5-olate

Systemtic Name: 6-bromanyl-3-ethoxycarbonyl-1-(phenylmethyl)-2-[[4-(phenylmethyl)piperazin-4-ium-1-yl]methyl]indol-5-olate Openeye Name: 1-benzyl-2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-3-ethoxycarbonyl-indol-5-olate CAS Name: 6-bromo-3-ethoxycarbonyl-1-(phenylmethyl)-2-[[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-5-indololate IUPAC Name: 1-benzyl-2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-3-ethoxycarbonylindol-5-olate Traditional Name: 1-benzyl-2-[(4-benzylpiperazin-4-ium-1-yl)methyl]-6-bromo-3-carbethoxy-indol-5-olate Formula: C30H32BrN3O3 MolecularWeight: 562.49738

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)[O-])Br)CC3=CC=CC=C3)CN4CC[NH+](CC4)CC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C=C21)[O-])Br)CC3=CC=CC=C3)CN4CC[NH+](CC4)CC5=CC=CC=C5

InChI

InChI=1S/C30H32BrN3O3/c1-2-37-30(36)29-24-17-28(35)25(31)18-26(24)34(20-23-11-7-4-8-12-23)27(29)21-33-15-13-32(14-16-33)19-22-9-5-3-6-10-22/h3-12,17-18,35H,2,13-16,19-21H2,1H3