7-benzoyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 160958
• Molecular Formular: C15H11NO2
• Molecular Mass: 237.25334
• Monoisotopic Mass: 237.0789786
• SMILES: c1cccc(c1)C(=O)c1cccc2c1NC(=O)C2
• Canonical SMILES: O=C1Cc2c(N1)c(ccc2)C(=O)c1ccccc1
• InChI: InChI=1S/C15H11NO2/c17-13-9-11-7-4-8-12(14(11)16-13)15(18)10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: APGQYYFHBPQPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzoyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-benzoyl-1,3-dihydroindol-2-one
• Synonyms: 7-Benzoyl-1,3-dihydro-2H-indol-2-one; 7-Benzoyl-2-indolinone; 7-Benzoyloxindole

Database IDs

• CAS Number: 51135-38-7
• PubChem SID: 162255093
• PubChem CID: 170983

CALCULATED PROPERTIES

• Acid pKa: 12.286695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1814032
• LogD (pH = 7.4): 3.181398
• Log P: 3.1814032
• Molar Refractivity: 70.1604 cm^3
• Polarizability: 26.12391 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B208155

7-Benzoyloxindole is an indole derivative with antiinflammatory activity.

REFERENCES

• Walsh, D.A. et al.: J. Med. Chem., 33, 2296 (1990)
• Welstead, W.J.J. et al.: J. Med. Chem., 22, 1074 (1990)