7-(4-bromobenzoyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 162756
• Molecular Formular: C15H10BrNO2
• Molecular Mass: 316.1494
• Monoisotopic Mass: 314.98949057
• SMILES: c1c(ccc(c1)C(=O)c1cccc2c1NC(=O)C2)Br
• Canonical SMILES: O=C1Nc2c(C1)cccc2C(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrNO2/c16-11-6-4-9(5-7-11)15(19)12-3-1-2-10-8-13(18)17-14(10)12/h1-7H,8H2,(H,17,18)
• InChIKey: JDSPXIPYMUGSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-bromobenzoyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-(4-bromobenzoyl)-1,3-dihydroindol-2-one
• Synonyms: AHR 10240; 7-(4-Bromobenzoyl)-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 91713-91-6
• PubChem SID: 162256891
• PubChem CID: 10470993

CALCULATED PROPERTIES

• Acid pKa: 12.286657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9501557
• LogD (pH = 7.4): 3.9501505
• Log P: 3.9501557
• Molar Refractivity: 77.7832 cm^3
• Polarizability: 28.882236 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (Sparingly); Methanol (Sparingly)
• Apperance: Light Red Solid
• Melting Point: 198-200°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B680190

7-(4-Bromobenzoyl)-1,3-dihydro-2H-indol-2-one is a cyclic metabolite of Bromfenac (B678550).

REFERENCES

• Osman, M.A. et al.: J. Chrom. Biomed. Appl., 489, 452 (1989)
• Isaka, M. et al.: Yakub. Dot., 14, 32 (1989)