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

• ChemBase ID: 120038
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(c2c1cccc2)N)CC(C)C
• Canonical SMILES: CC(CN1c2ccccc2C(C1=O)N)C
• InChI: InChI=1S/C12H16N2O/c1-8(2)7-14-10-6-4-3-5-9(10)11(13)12(14)15/h3-6,8,11H,7,13H2,1-2H3
• InChIKey: XUCSAPVWLJSQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2-methylpropyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-(2-methylpropyl)-3H-indol-2-one
• Synonyms: 3-amino-1-isobutylindolin-2-one

Database IDs

• PubChem SID: 162214391
• PubChem CID: 16244274

CALCULATED PROPERTIES

• Acid pKa: 14.409176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60511625
• LogD (pH = 7.4): 1.0064182
• Log P: 1.3583791
• Molar Refractivity: 59.4407 cm^3
• Polarizability: 23.366951 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true