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

Systemtic Name: (2S)-2-[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-[4-(2,4-dimethylphenyl)-1-piperazin-1-iumyl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(2,4-dimethylphenyl)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-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]acetate Formula: C29H31N3O3 MolecularWeight: 469.57474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2CC[NH+](CC2)C(C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CNC4=C3C=C(C=C4)OCC5=CC=CC=C5)C(=O)[O-])C

InChI

InChI=1S/C29H31N3O3/c1-20-8-11-27(21(2)16-20)31-12-14-32(15-13-31)28(29(33)34)25-18-30-26-10-9-23(17-24(25)26)35-19-22-6-4-3-5-7-22/h3-11,16-18,28,30H,12-15,19H2,1-2H3,(H,33,34)/t28-/m0/s1