3-(2-methylpropyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 73631
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N1C(=O)C(c2ccccc12)CC(C)C
• Canonical SMILES: CC(CC1C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C12H15NO/c1-8(2)7-10-9-5-3-4-6-11(9)13-12(10)14/h3-6,8,10H,7H2,1-2H3,(H,13,14)
• InChIKey: UHNMEXRCASTLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(2-methylpropyl)-1,3-dihydroindol-2-one
• Synonyms: 3-Isobutyl-1,3-dihydro-1H-indol-2-one; 3-Isobutyl-2-oxindole

Database IDs

• CAS Number: 251550-17-1
• MDL Number: MFCD06245571
• PubChem SID: 162038550
• PubChem CID: 2771853

CALCULATED PROPERTIES

• Acid pKa: 13.292497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7911928
• LogD (pH = 7.4): 2.7911923
• Log P: 2.791193
• Molar Refractivity: 57.91 cm^3
• Polarizability: 21.845419 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant