3-[(4-methoxyphenyl)amino]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 60611
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: N1C(=O)C(c2c1cccc2)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C15H14N2O2/c1-19-11-8-6-10(7-9-11)16-14-12-4-2-3-5-13(12)17-15(14)18/h2-9,14,16H,1H3,(H,17,18)
• InChIKey: IHUCRSMGSNYTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)amino]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[(4-methoxyphenyl)amino]-1,3-dihydroindol-2-one
• Synonyms: 3-[(4-Methoxyphenyl)amino]-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD12030966
• PubChem SID: 162026352
• PubChem CID: 43196585

CALCULATED PROPERTIES

• Acid pKa: 12.620721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1636424
• LogD (pH = 7.4): 2.1638167
• Log P: 2.1638215
• Molar Refractivity: 75.3768 cm^3
• Polarizability: 27.722328 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false