5-bromo-1-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 34973
• Molecular Formular: C14H14BrNO3
• Molecular Mass: 324.16986
• Monoisotopic Mass: 323.01570531
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CC(=O)C(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2CC(=O)C(C)(C)C
• InChI: InChI=1S/C14H14BrNO3/c1-14(2,3)11(17)7-16-10-5-4-8(15)6-9(10)12(18)13(16)19/h4-6H,7H2,1-3H3
• InChIKey: HGVKDWHSABRNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(3,3-dimethyl-2-oxobutyl)-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 5-bromo-1-(3,3-dimethyl-2-oxobutyl)indole-2,3-dione
• Synonyms: 5-Bromo-1-(3,3-dimethyl-2-oxobutyl)-1H-indole-2,3-dione

Database IDs

• MDL Number: MFCD01248404
• PubChem SID: 160998280
• PubChem CID: 3659237

CALCULATED PROPERTIES

• Acid pKa: 18.2641
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1915076
• LogD (pH = 7.4): 3.1915076
• Log P: 3.1915076
• Molar Refractivity: 74.5518 cm^3
• Polarizability: 28.520897 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false