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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2CC[NH+](CC2)C(C3=CNC4=CC=CC=C43)C(=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CNC4=CC=CC=C43)C(=O)[O-])C

InChI

InChI=1S/C22H25N3O2/c1-15-7-8-20(16(2)13-15)24-9-11-25(12-10-24)21(22(26)27)18-14-23-19-6-4-3-5-17(18)19/h3-8,13-14,21,23H,9-12H2,1-2H3,(H,26,27)/t21-/m0/s1