3-amino-5-methyl-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 123263
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)N(c2c(C1N)cc(cc2)C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(N)C(=O)N2C(C)C
• InChI: InChI=1S/C12H16N2O/c1-7(2)14-10-5-4-8(3)6-9(10)11(13)12(14)15/h4-7,11H,13H2,1-3H3
• InChIKey: MJSWZUVASSPYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methyl-1-(propan-2-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1-isopropyl-5-methyl-3H-indol-2-one
• Synonyms: 3-amino-1-isopropyl-5-methylindolin-2-one

Database IDs

• PubChem SID: 162217616
• PubChem CID: 42648496

CALCULATED PROPERTIES

• Acid pKa: 14.498337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.59023994
• LogD (pH = 7.4): 1.0316918
• Log P: 1.4008803
• Molar Refractivity: 59.9051 cm^3
• Polarizability: 23.288176 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true