4-[2-(dipropylamino)ethyl]-3-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 173162
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1ccc(c2c1NC(=O)C2OC)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCc1cccc2c1C(OC)C(=O)N2)CCC
• InChI: InChI=1S/C17H26N2O2/c1-4-10-19(11-5-2)12-9-13-7-6-8-14-15(13)16(21-3)17(20)18-14/h6-8,16H,4-5,9-12H2,1-3H3,(H,18,20)
• InChIKey: HVGSPMTVVVGVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dipropylamino)ethyl]-3-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-[2-(dipropylamino)ethyl]-3-methoxy-1,3-dihydroindol-2-one
• Synonyms: 4-[2-(Dipropylamino)ethyl]-3-methoxyindol-2-one; 3-Methoxy Ropinirole

Database IDs

• PubChem SID: 164229072
• PubChem CID: 71750146

CALCULATED PROPERTIES

• Acid pKa: 12.169602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48065358
• LogD (pH = 7.4): 0.3363236
• Log P: 2.9887369
• Molar Refractivity: 87.5172 cm^3
• Polarizability: 33.185986 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M268205

An impurity of Ropinirole (R641000).