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

Systemtic Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)ethanoate Openeye Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(5-benzyloxy-1H-indol-3-yl)acetate CAS Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]-2-(5-phenylmethoxy-1H-indol-3-yl)acetate Traditional Name: (2R)-2-(5-benzoxy-1H-indol-3-yl)-2-(4-piperonylpiperazin-1-ium-1-yl)acetate Formula: C29H29N3O5 MolecularWeight: 499.55766

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)OCC4=CC=CC=C4)C(=O)[O-])CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C29H29N3O5/c33-29(34)28(32-12-10-31(11-13-32)17-21-6-9-26-27(14-21)37-19-36-26)24-16-30-25-8-7-22(15-23(24)25)35-18-20-4-2-1-3-5-20/h1-9,14-16,28,30H,10-13,17-19H2,(H,33,34)/t28-/m1/s1