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

Systemtic Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(5-phenylmethoxy-1H-indol-3-yl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(5-benzoxy-1H-indol-3-yl)-2-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]acetate Formula: C27H28N4O3 MolecularWeight: 456.53622

Click to see the large picture

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=N5

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])CC5=CC=CC=N5

InChI

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