2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenyl-indole-3-carboxylic acid

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenyl-indole-3-carboxylic acid Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenyl-indole-3-carboxylic acid CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-1-phenyl-3-indolecarboxylic acid IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylindole-3-carboxylic acid Traditional Name: 1-phenyl-2-(4-piperonylpiperazino)indole-3-carboxylic acid Formula: C27H25N3O4 MolecularWeight: 455.5051

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C5=CC=CC=C5N4C6=CC=CC=C6)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=C(C5=CC=CC=C5N4C6=CC=CC=C6)C(=O)O

InChI

InChI=1S/C27H25N3O4/c31-27(32)25-21-8-4-5-9-22(21)30(20-6-2-1-3-7-20)26(25)29-14-12-28(13-15-29)17-19-10-11-23-24(16-19)34-18-33-23/h1-11,16H,12-15,17-18H2,(H,31,32)