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

Systemtic Name: (2R)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate Openeye Name: (2R)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-[4-(3-cyano-2-pyridinyl)-1-piperazin-1-iumyl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate Traditional Name: (2R)-2-(5-benzoxy-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate Formula: C27H25N5O3 MolecularWeight: 467.5191

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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-])C5=C(C=CC=N5)C#N

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])C5=C(C=CC=N5)C#N

InChI

InChI=1S/C27H25N5O3/c28-16-20-7-4-10-29-26(20)32-13-11-31(12-14-32)25(27(33)34)23-17-30-24-9-8-21(15-22(23)24)35-18-19-5-2-1-3-6-19/h1-10,15,17,25,30H,11-14,18H2,(H,33,34)/t25-/m1/s1