Metabolite N-despropyl ropinirole
- Name
- N-despropyl ropinirole
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- K8562SXK3H
- CAS number
- Not Available
- Weight
- Average: 218.2948
Monoisotopic: 218.141913208 - Chemical Formula
- C13H18N2O
- InChI Key
- VKDWFHAQOZYATG-UHFFFAOYSA-N
- 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)
- IUPAC Name
- 4-[2-(propylamino)ethyl]-2,3-dihydro-1H-indol-2-one
- SMILES
- CCCNCCC1=CC=CC2=C1CC(=O)N2
- Reactions
- Ropinirole N-despropyl hydroxy metabolites, N-despropyl ropinirole, and carboxylic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 158.3844116 predictedDarkChem Lite v0.1.0 [M-H]- 162.1622116 predictedDarkChem Lite v0.1.0 [M-H]- 149.85164 predictedDeepCCS 1.0 (2019) [M+H]+ 158.5358116 predictedDarkChem Lite v0.1.0 [M+H]+ 163.0398116 predictedDarkChem Lite v0.1.0 [M+H]+ 153.4683 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.1904116 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.3541116 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.28731 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060625
- ChemSpider
- 8573928
- ChEBI
- 172324
- ChEMBL
- CHEMBL3586727
- ZINC
- ZINC000022056510
- Predicted Properties
Property Value Source Water Solubility 0.412 mg/mL ALOGPS logP 1.54 ALOGPS logP 1.8 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 12.27 Chemaxon pKa (Strongest Basic) 10.25 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.13 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 66.86 m3·mol-1 Chemaxon Polarizability 25.1 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon