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

• ChemBase ID: 171289
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1cc(c2c(c1)N(C(=O)C2)O)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2O
• InChI: InChI=1S/C16H24N2O2/c1-3-9-17(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)18(15)20/h5-7,20H,3-4,8-12H2,1-2H3
• InChIKey: ZZJILQRDDQRQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954117-22-7
• PubChem SID: 164227199
• PubChem CID: 57425866

CALCULATED PROPERTIES

• Acid pKa: 8.735319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74783033
• LogD (pH = 7.4): 0.2524645
• Log P: 1.3669307
• Molar Refractivity: 81.4116 cm^3
• Polarizability: 31.265913 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H953410

An impurity of Ropinirole (R641000).

REFERENCES

• Krishnaiah, C. et al.: J. Chin. Chem. Soc., 57, 348 (2010)
• Eden, R.J., et al.: Pharmacol. Biochem. Behav., 38, 147 (2010)
• Rascol, O., et al.: Mov. Disord., 13, 39 (2010)