4-(2-{bis[(1,1-2H2)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 177595
• Molecular Formular: C16H25ClN2O
• Molecular Mass: 296.8355
• Monoisotopic Mass: 296.16554111
• SMILES: c1cc(c2c(c1)NC(=O)C2)CCN(CCC)CCC.Cl
• Canonical SMILES: CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
• InChIKey: XDXHAEQXIBQUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{bis[(1,1-^2H₂)propyl]amino}ethyl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 4-{2-[bis(1,1-^2H₂)propylamino]ethyl}-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 4-[2-(Dipropylamino-d4)ethyl]-1,3-dihydro-2H-indol-2-one Hydrochloride; 4-[2-(Di-n-propylamino-d4)ethyl]-2(3H)-indolone Hydrochloride; SKF-101468A-d4; Requip-d4; Ropinirole-d4 Hydrochloride

Database IDs

• PubChem SID: 164233505
• PubChem CID: 71752103

CALCULATED PROPERTIES

• Acid pKa: 13.235698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4123002
• LogD (pH = 7.4): 0.361759
• Log P: 3.0607688
• Molar Refractivity: 81.4278 cm^3
• Polarizability: 30.668533 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Methanol; Water
• Apperance: Tan Solid
• Melting Point: 225-231°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R641003

Labelled Ropinirole (R641000), an antiparkinsonian agent. A selective dopamine D2-receptor agonist.

REFERENCES

• Eden, R.J., et al.: Pharmacol. Biochem. Behav., 38, 147 (1991)
• Rascol, O., et al.: Mov. Disord., 13, 39 (1991)