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

Systemtic Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(2-cyanoethyl)-1-piperazin-1-iumyl]-2-(5-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-[4-(2-cyanoethyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)acetate Formula: C18H22N4O2 MolecularWeight: 326.39288

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCN(CC3)CCC#N

Isomeric SMILES

CC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCN(CC3)CCC#N

InChI

InChI=1S/C18H22N4O2/c1-13-3-4-16-14(11-13)15(12-20-16)17(18(23)24)22-9-7-21(8-10-22)6-2-5-19/h3-4,11-12,17,20H,2,6-10H2,1H3,(H,23,24)/t17-/m0/s1