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

Systemtic Name: (2R)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)ethanoate Openeye Name: (2R)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)acetate CAS Name: (2R)-2-[4-(3-cyano-2-pyridinyl)-1-piperazin-1-iumyl]-2-(1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)acetate Traditional Name: (2R)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)acetate Formula: C20H19N5O2 MolecularWeight: 361.39716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=CC=CC=C32)C(=O)[O-])C4=C(C=CC=N4)C#N

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=CC=CC=C32)C(=O)[O-])C4=C(C=CC=N4)C#N

InChI

InChI=1S/C20H19N5O2/c21-12-14-4-3-7-22-19(14)25-10-8-24(9-11-25)18(20(26)27)16-13-23-17-6-2-1-5-15(16)17/h1-7,13,18,23H,8-11H2,(H,26,27)/t18-/m1/s1