(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)ethanoate

Systemtic Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)ethanoate Openeye Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)acetate CAS Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-2-(1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(1H-indol-3-yl)acetate Traditional Name: (2R)-2-(1H-indol-3-yl)-2-(4-piperonylpiperazin-1-ium-1-yl)acetate Formula: C22H23N3O4 MolecularWeight: 393.43572

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=CC=CC=C32)C(=O)[O-])CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=CC=CC=C32)C(=O)[O-])CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H23N3O4/c26-22(27)21(17-12-23-18-4-2-1-3-16(17)18)25-9-7-24(8-10-25)13-15-5-6-19-20(11-15)29-14-28-19/h1-6,11-12,21,23H,7-10,13-14H2,(H,26,27)/t21-/m1/s1