(9aR)-9a-[(E)-2-(2-chlorophenyl)ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 181948
• Molecular Formular: C20H19ClN2O
• Molecular Mass: 338.83066
• Monoisotopic Mass: 338.11859092
• SMILES: [C@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(Cl)cccc1
• Canonical SMILES: O=C1CN2[C@](N1)(/C=C/c1ccccc1Cl)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C20H19ClN2O/c1-19(2)15-8-4-6-10-17(15)23-13-18(24)22-20(19,23)12-11-14-7-3-5-9-16(14)21/h3-12H,13H2,1-2H3,(H,22,24)/b12-11+/t20-/m1/s1
• InChIKey: KOQXQTUEKMHWEK-YVNCXZRQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237858
• PubChem CID: 927850

CALCULATED PROPERTIES

• Acid pKa: 10.366229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.085957
• LogD (pH = 7.4): 5.0855465
• Log P: 5.0859623
• Molar Refractivity: 98.0816 cm^3
• Polarizability: 37.23986 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds