(2S)-2-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate

Systemtic Name: (2S)-2-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate Openeye Name: (2S)-2-(5-benzyloxy-1H-indol-3-yl)-2-[4-(2-methylallyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-[4-(2-methylprop-2-enyl)-1-piperazin-1-iumyl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(2-methylprop-2-enyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(5-benzoxy-1H-indol-3-yl)-2-[4-(2-methylallyl)piperazin-1-ium-1-yl]acetate Formula: C25H29N3O3 MolecularWeight: 419.51606

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CN1CC[NH+](CC1)C(C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-]

Isomeric SMILES

CC(=C)CN1CC[NH+](CC1)[C@@H](C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-]

InChI

InChI=1S/C25H29N3O3/c1-18(2)16-27-10-12-28(13-11-27)24(25(29)30)22-15-26-23-9-8-20(14-21(22)23)31-17-19-6-4-3-5-7-19/h3-9,14-15,24,26H,1,10-13,16-17H2,2H3,(H,29,30)/t24-/m0/s1