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

Systemtic Name: (2R)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridinyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(5-bromo-1H-indol-3-yl)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]acetate Formula: C20H18BrN5O2 MolecularWeight: 440.29322

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])C4=C(C=CC=N4)C#N

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])C4=C(C=CC=N4)C#N

InChI

InChI=1S/C20H18BrN5O2/c21-14-3-4-17-15(10-14)16(12-24-17)18(20(27)28)25-6-8-26(9-7-25)19-13(11-22)2-1-5-23-19/h1-5,10,12,18,24H,6-9H2,(H,27,28)/t18-/m1/s1