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

Systemtic Name: (2S)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(3-cyano-2-pyridinyl)-1-piperazin-1-iumyl]-2-(5-methoxy-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(3-cyanopyridin-2-yl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(3-cyano-2-pyridyl)piperazin-1-ium-1-yl]-2-(5-methoxy-1H-indol-3-yl)acetate Formula: C21H21N5O3 MolecularWeight: 391.42314

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCN(CC3)C4=C(C=CC=N4)C#N

Isomeric SMILES

COC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCN(CC3)C4=C(C=CC=N4)C#N

InChI

InChI=1S/C21H21N5O3/c1-29-15-4-5-18-16(11-15)17(13-24-18)19(21(27)28)25-7-9-26(10-8-25)20-14(12-22)3-2-6-23-20/h2-6,11,13,19,24H,7-10H2,1H3,(H,27,28)/t19-/m0/s1