5-bromo-1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 123983
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C1(=O)N(c2c(C1=O)cc(cc2)Br)C(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2C(C)C
• InChI: InChI=1S/C11H10BrNO2/c1-6(2)13-9-4-3-7(12)5-8(9)10(14)11(13)15/h3-6H,1-2H3
• InChIKey: PUTKQWAMBKOMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(propan-2-yl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-isopropylindole-2,3-dione
• Synonyms: 5-bromo-1-isopropylindoline-2,3-dione

Database IDs

• PubChem SID: 162218336
• PubChem CID: 18802864

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3577452
• LogD (pH = 7.4): 2.3577452
• Log P: 2.3577452
• Molar Refractivity: 60.3811 cm^3
• Polarizability: 22.91736 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true