4-(2-{[(3,3,3-2H3)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 166663
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c1ccc(c2c1NC(=O)C2)CCNCCC
• Canonical SMILES: CCCNCCc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)
• InChIKey: VKDWFHAQOZYATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(3,3,3-^2H₃)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-{2-[(3,3,3-^2H₃)propylamino]ethyl}-1,3-dihydroindol-2-one
• Synonyms: 4-[2-(Propyl-d3-amino)ethyl]-1,3-dihydro-2H-indol-2-one; 1,3-Dihydro-4-[2-(propyl-d3-amino)ethyl]-2H-indol-2-one; SKF 104557-d3; N-Despropyl Ropinirole-d3

Database IDs

• PubChem SID: 162260796
• PubChem CID: 45038912

CALCULATED PROPERTIES

• Acid pKa: 13.236038
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4305713
• LogD (pH = 7.4): -0.90940714
• Log P: 1.7983906
• Molar Refractivity: 66.8605 cm^3
• Polarizability: 25.134598 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Light Purple Low Melting Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D297382

An isotopically Labelled metabolite of Ropinirole.

REFERENCES

• Coldwell, M., et al.: Br. J. Pharmacol., 127, 1135(1999)
• Ramji, J., et al.: Xenobiotica, 29, 311 (1999)