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

Systemtic Name: (2S)-2-[4-(diphenylmethyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(diphenylmethyl)-1-piperazin-1-iumyl]-2-(5-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(4-benzhydrylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate Formula: C28H29N3O2 MolecularWeight: 439.54876

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

CC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C28H29N3O2/c1-20-12-13-25-23(18-20)24(19-29-25)27(28(32)33)31-16-14-30(15-17-31)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18-19,26-27,29H,14-17H2,1H3,(H,32,33)/t27-/m0/s1