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

• ChemBase ID: 34972
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C14H15NO3/c1-14(2,3)11(16)8-15-10-7-5-4-6-9(10)12(17)13(15)18/h4-7H,8H2,1-3H3
• InChIKey: GGQBSDZGSYIVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01248403
• PubChem SID: 160998279
• PubChem CID: 3659236

CALCULATED PROPERTIES

• Acid pKa: 18.263618
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.422755
• LogD (pH = 7.4): 2.422755
• Log P: 2.422755
• Molar Refractivity: 66.929 cm^3
• Polarizability: 25.65783 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