2-[5-bromanyl-1-(carboxymethyl)indol-3-yl]-2-[4-(phenylmethyl)piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[5-bromanyl-1-(carboxymethyl)indol-3-yl]-2-[4-(phenylmethyl)piperazin-1-yl]ethanoic acid Openeye Name: 2-(4-benzylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid CAS Name: 2-[5-bromo-1-(carboxymethyl)-3-indolyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetic acid IUPAC Name: 2-(4-benzylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid Traditional Name: 2-(4-benzylpiperazino)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid Formula: C23H24BrN3O4 MolecularWeight: 486.35836

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C(C3=CN(C4=C3C=C(C=C4)Br)CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C(C3=CN(C4=C3C=C(C=C4)Br)CC(=O)O)C(=O)O

InChI

InChI=1S/C23H24BrN3O4/c24-17-6-7-20-18(12-17)19(14-27(20)15-21(28)29)22(23(30)31)26-10-8-25(9-11-26)13-16-4-2-1-3-5-16/h1-7,12,14,22H,8-11,13,15H2,(H,28,29)(H,30,31)