2-[3-ethyl-1-[(3-fluoranylpyridin-4-yl)methyl]indol-5-yl]-4-(phenylmethyl)piperazine-1-carboxylic acid

Systemtic Name: 2-[3-ethyl-1-[(3-fluoranylpyridin-4-yl)methyl]indol-5-yl]-4-(phenylmethyl)piperazine-1-carboxylic acid Openeye Name: 4-benzyl-2-[3-ethyl-1-[(3-fluoro-4-pyridyl)methyl]indol-5-yl]piperazine-1-carboxylic acid CAS Name: 2-[3-ethyl-1-[(3-fluoro-4-pyridinyl)methyl]-5-indolyl]-4-(phenylmethyl)-1-piperazinecarboxylic acid IUPAC Name: 4-benzyl-2-[3-ethyl-1-[(3-fluoropyridin-4-yl)methyl]indol-5-yl]piperazine-1-carboxylic acid Traditional Name: 4-benzyl-2-[3-ethyl-1-[(3-fluoro-4-pyridyl)methyl]indol-5-yl]piperazine-1-carboxylic acid Formula: C28H29FN4O2 MolecularWeight: 472.553863

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CN(C2=C1C=C(C=C2)C3CN(CCN3C(=O)O)CC4=CC=CC=C4)CC5=C(C=NC=C5)F

Isomeric SMILES

CCC1=CN(C2=C1C=C(C=C2)C3CN(CCN3C(=O)O)CC4=CC=CC=C4)CC5=C(C=NC=C5)F

InChI

InChI=1S/C28H29FN4O2/c1-2-21-17-32(18-23-10-11-30-15-25(23)29)26-9-8-22(14-24(21)26)27-19-31(12-13-33(27)28(34)35)16-20-6-4-3-5-7-20/h3-11,14-15,17,27H,2,12-13,16,18-19H2,1H3,(H,34,35)