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

Systemtic Name: (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate Formula: C22H25N3O2 MolecularWeight: 363.4528

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O2/c1-16-7-8-20-18(13-16)19(14-23-20)21(22(26)27)25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13-14,21,23H,9-12,15H2,1H3,(H,26,27)/t21-/m0/s1