7-(4-bromobenzoyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 159601
• Molecular Formular: C15H8BrNO3
• Molecular Mass: 330.13292
• Monoisotopic Mass: 328.96875512
• SMILES: c1(ccc(cc1)C(=O)c1c2c(ccc1)C(=O)C(=O)N2)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)c1cccc2c1NC(=O)C2=O
• InChI: InChI=1S/C15H8BrNO3/c16-9-6-4-8(5-7-9)13(18)10-2-1-3-11-12(10)17-15(20)14(11)19/h1-7H,(H,17,19,20)
• InChIKey: OKYHDBOEDYARAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-bromobenzoyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-(4-bromobenzoyl)-1H-indole-2,3-dione
• Synonyms: 7-(4-Bromobenzoyl)-1H-indole-2,3-dione; AHR 11652

Database IDs

• CAS Number: 241825-88-7
• PubChem SID: 162253736
• PubChem CID: 71313057

CALCULATED PROPERTIES

• Acid pKa: 8.391898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4791203
• LogD (pH = 7.4): 4.439713
• Log P: 4.479649
• Molar Refractivity: 78.6733 cm^3
• Polarizability: 29.006847 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A435000

AHR 11652 is a metabolite of Bromfenac sodium (B678550).

REFERENCES

• Walsh, D.A., et al.: J. Med. Chem., 25, 446 (1982)