2-[6-bromanyl-1-(carboxymethyl)indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanoic acid

Systemtic Name: 2-[6-bromanyl-1-(carboxymethyl)indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanoic acid Openeye Name: 2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[4-(4-pyridylmethyl)piperazin-1-yl]acetic acid CAS Name: 2-[6-bromo-1-(carboxymethyl)-3-indolyl]-2-[4-(pyridin-4-ylmethyl)-1-piperazinyl]acetic acid IUPAC Name: 2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid Traditional Name: 2-[6-bromo-1-(carboxymethyl)indol-3-yl]-2-[4-(4-pyridylmethyl)piperazino]acetic acid Formula: C22H23BrN4O4 MolecularWeight: 487.34642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23BrN4O4/c23-16-1-2-17-18(13-27(14-20(28)29)19(17)11-16)21(22(30)31)26-9-7-25(8-10-26)12-15-3-5-24-6-4-15/h1-6,11,13,21H,7-10,12,14H2,(H,28,29)(H,30,31)