(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate

Systemtic Name: (2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-[4-(4-methoxyphenyl)-1-piperazin-1-iumyl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(5-benzoxy-1H-indol-3-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetate Formula: C28H29N3O4 MolecularWeight: 471.54756

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2CC[NH+](CC2)C(C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C28H29N3O4/c1-34-22-9-7-21(8-10-22)30-13-15-31(16-14-30)27(28(32)33)25-18-29-26-12-11-23(17-24(25)26)35-19-20-5-3-2-4-6-20/h2-12,17-18,27,29H,13-16,19H2,1H3,(H,32,33)/t27-/m0/s1