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

Systemtic Name: (2S)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(5-benzyloxy-1H-indol-3-yl)-2-(4-benzylpiperazin-1-ium-1-yl)acetate CAS Name: (2S)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-phenylmethoxy-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(5-benzoxy-1H-indol-3-yl)-2-(4-benzylpiperazin-1-ium-1-yl)acetate Formula: C28H29N3O3 MolecularWeight: 455.54816

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1[C@@H](C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])CC5=CC=CC=C5

InChI

InChI=1S/C28H29N3O3/c32-28(33)27(31-15-13-30(14-16-31)19-21-7-3-1-4-8-21)25-18-29-26-12-11-23(17-24(25)26)34-20-22-9-5-2-6-10-22/h1-12,17-18,27,29H,13-16,19-20H2,(H,32,33)/t27-/m0/s1