(9aS)-9a-[(E)-2-(4-fluorophenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 182038
• Molecular Formular: C20H19FN2O
• Molecular Mass: 322.3760632
• Monoisotopic Mass: 322.14814146
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/[C@]12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C20H19FN2O/c1-19(2)16-5-3-4-6-17(16)23-13-18(24)22-20(19,23)12-11-14-7-9-15(21)10-8-14/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+/t20-/m0/s1
• InChIKey: DHEQCICHCBTZLR-SGWGQVFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-9a-[(E)-2-(4-fluorophenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: (9aS)-9a-[(E)-2-(4-fluorophenyl)ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164237948
• PubChem CID: 927898

CALCULATED PROPERTIES

• Acid pKa: 10.373409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6246142
• LogD (pH = 7.4): 4.624211
• Log P: 4.6246195
• Molar Refractivity: 93.4932 cm^3
• Polarizability: 35.020447 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