N-[2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl]-N-propylpropanamine oxide

• ChemBase ID: 177531
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1ccc(c2c1NC(=O)C2)CC[N+](CCC)(CCC)[O-]
• Canonical SMILES: CCC[N+](CCC)(CCc1cccc2c1CC(=O)N2)[O-]
• InChI: InChI=1S/C16H24N2O2/c1-3-9-18(20,10-4-2)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)
• InChIKey: SJMLCCMLUAJRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxo-2,3-dihydro-1H-indol-4-yl)ethyl]-N-propylpropanamine oxide
• IUPAC Traditional name: N-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl]-N-propylpropanamine oxide
• Synonyms: 1,3-Dihydro-4-[2-(oxidodipropylamino)ethyl]-2H-indol-2-one; Ropinirole N-Oxide

Database IDs

• CAS Number: 1076199-41-1
• PubChem SID: 164233441
• PubChem CID: 29986985

CALCULATED PROPERTIES

• Acid pKa: 13.166621
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9361113
• LogD (pH = 7.4): 1.9363893
• Log P: 1.9363936
• Molar Refractivity: 83.4727 cm^3
• Polarizability: 30.86061 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Yellow Solid
• Melting Point: 38-40°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic and Temperature Sensitive, Unstable in Chloroform

DETAILS

Toronto Research Chemicals - R441015

A metabolite of ropinirole (R461000). This compound has been found to decompose readily in DMSO and Chloroform.