4-ethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 168529
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: c1ccc2c(c1CC)CC(=O)N2
• Canonical SMILES: CCc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C10H11NO/c1-2-7-4-3-5-9-8(7)6-10(12)11-9/h3-5H,2,6H2,1H3,(H,11,12)
• InChIKey: SSCHHQOLJQJASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-ethyl-1,3-dihydroindol-2-one
• Synonyms: Ropinirole Impurity C; 4-Ethyl-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 954117-24-9
• PubChem SID: 162262661
• PubChem CID: 23289973

CALCULATED PROPERTIES

• Acid pKa: 13.253424
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0300403
• LogD (pH = 7.4): 2.0300395
• Log P: 2.0300403
• Molar Refractivity: 49.2271 cm^3
• Polarizability: 18.079124 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E917320

4-Ethyl-1,3-dihydro-2H-indol-2-one is an impurity of Ropinirole (R641000).