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

• ChemBase ID: 177038
• Molecular Formular: C19H29ClN2O
• Molecular Mass: 336.89936
• Monoisotopic Mass: 336.19684124
• SMILES: c1cc(c2c(c1)NC(=O)/C/2=C\CC)CCN(CCC)CCC.Cl
• Canonical SMILES: CCCN(CCc1cccc2c1/C(=C/CC)/C(=O)N2)CCC.Cl
• InChI: InChI=1S/C19H28N2O.ClH/c1-4-8-16-18-15(9-7-10-17(18)20-19(16)22)11-14-21(12-5-2)13-6-3;/h7-10H,4-6,11-14H2,1-3H3,(H,20,22);1H/b16-8-
• InChIKey: ZCHCNVIUIRHBLU-SQIOZQJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-[2-(dipropylamino)ethyl]-3-propylidene-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: (3Z)-4-[2-(dipropylamino)ethyl]-3-propylidene-1H-indol-2-one hydrochloride
• Synonyms: 4-[2-(Dipropylamino)ethyl]-1,3-dihydro-3-propylidene-2H-indol-2-one Monohydrochloride; (E/Z)-4-[2-(Dipropylamino)ethyl]-3-propylideneindolin-2-one; Propylidine Ropinirole Hydrochloride(E/Z-Mixture)

Database IDs

• CAS Number: 221264-43-3
• PubChem SID: 164232948
• PubChem CID: 71751844

CALCULATED PROPERTIES

• Acid pKa: 11.398495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0144075
• LogD (pH = 7.4): 1.8506148
• Log P: 4.287441
• Molar Refractivity: 96.0802 cm^3
• Polarizability: 36.039806 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Yellow Solid
• Melting Point: 116-119°C

Safety Information

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

DETAILS

Toronto Research Chemicals - P835500

Ropinirole (R641000) impurity.

REFERENCES

• McCrossen, S.D., et al.: J. Chromatogr., 623, 229 (1992)