(2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-thienylmethyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-[4-(2-thenyl)piperazin-1-ium-1-yl]acetate Formula: C21H24N4O3S MolecularWeight: 412.50526

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)C(=CN2)C(C(=O)[O-])[NH+]3CCN(CC3)CC4=CC=CS4

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)C(=CN2)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)CC4=CC=CS4

InChI

InChI=1S/C21H24N4O3S/c1-14(26)23-15-4-5-17-18(12-22-19(17)11-15)20(21(27)28)25-8-6-24(7-9-25)13-16-3-2-10-29-16/h2-5,10-12,20,22H,6-9,13H2,1H3,(H,23,26)(H,27,28)/t20-/m0/s1