(2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanoate

Systemtic Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(2-cyanoethyl)-1-piperazin-1-iumyl]-2-(2-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate Formula: C18H22N4O2 MolecularWeight: 326.39288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C(C(=O)[O-])[NH+]3CCN(CC3)CCC#N

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)CCC#N

InChI

InChI=1S/C18H22N4O2/c1-13-16(14-5-2-3-6-15(14)20-13)17(18(23)24)22-11-9-21(10-12-22)8-4-7-19/h2-3,5-6,17,20H,4,8-12H2,1H3,(H,23,24)/t17-/m0/s1