9a-benzyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 206193
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)Cc1ccccc1
• Canonical SMILES: O=C1CN2C(N1)(Cc1ccccc1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C19H20N2O/c1-18(2)15-10-6-7-11-16(15)21-13-17(22)20-19(18,21)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,20,22)
• InChIKey: XYYWOTVKIGPKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-benzyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-benzyl-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164262103
• PubChem CID: 3808393

CALCULATED PROPERTIES

• Acid pKa: 11.383447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.931961
• LogD (pH = 7.4): 3.9319217
• Log P: 3.9319615
• Molar Refractivity: 87.8236 cm^3
• Polarizability: 33.713917 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds