(2R)-2-(6-phenylmethoxy-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2R)-2-(6-phenylmethoxy-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(6-benzyloxy-1H-indol-3-yl)-2-[4-(3-pyridylmethyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(6-phenylmethoxy-1H-indol-3-yl)-2-[4-(3-pyridinylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(6-phenylmethoxy-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(6-benzoxy-1H-indol-3-yl)-2-[4-(3-pyridylmethyl)piperazin-1-ium-1-yl]acetate Formula: C27H28N4O3 MolecularWeight: 456.53622

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H28N4O3/c32-27(33)26(31-13-11-30(12-14-31)18-21-7-4-10-28-16-21)24-17-29-25-15-22(8-9-23(24)25)34-19-20-5-2-1-3-6-20/h1-10,15-17,26,29H,11-14,18-19H2,(H,32,33)/t26-/m1/s1