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

• ChemBase ID: 173161
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1ccc(c2c1N(C(=O)C2)OC)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCc1cccc2c1CC(=O)N2OC)CCC
• InChI: InChI=1S/C17H26N2O2/c1-4-10-18(11-5-2)12-9-14-7-6-8-16-15(14)13-17(20)19(16)21-3/h6-8H,4-5,9-13H2,1-3H3
• InChIKey: WTABLSUINNQUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164229071
• PubChem CID: 71750145

CALCULATED PROPERTIES

• Acid pKa: 13.689478
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3924978
• LogD (pH = 7.4): 0.43490782
• Log P: 3.0759377
• Molar Refractivity: 85.8939 cm^3
• Polarizability: 33.181618 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M268200

An impurity of Ropinirole (R641000).