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

• ChemBase ID: 170852
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1cc(c2c(c1)N(C(=O)C2)CO)CCN(CCC)CCC
• Canonical SMILES: CCCN(CCc1cccc2c1CC(=O)N2CO)CCC
• InChI: InChI=1S/C17H26N2O2/c1-3-9-18(10-4-2)11-8-14-6-5-7-16-15(14)12-17(21)19(16)13-20/h5-7,20H,3-4,8-13H2,1-2H3
• InChIKey: GEIDKKVKHLHETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{bis[(1,1-^2H₂)propyl]amino}ethyl)-1-(hydroxymethyl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-{2-[bis(1,1-^2H₂)propylamino]ethyl}-1-(hydroxymethyl)-3H-indol-2-one
• Synonyms: 4-[2-(Dipropylamino-d4)ethyl]-1,3-dihydro-1-(hydroxymethyl)-2H-indol-2-one; N-Hydroxymethyl Ropinirole-d4

Database IDs

• PubChem SID: 164226762
• PubChem CID: 71749157

CALCULATED PROPERTIES

• Acid pKa: 13.256537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1269857
• LogD (pH = 7.4): -0.33782187
• Log P: 2.3448339
• Molar Refractivity: 85.6455 cm^3
• Polarizability: 33.114777 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H947902

Labelled Ropinirole (R641000) derivative.