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

• ChemBase ID: 203110
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OCCCC)cccc1
• Canonical SMILES: CCCCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O2/c1-4-5-16-28-21-13-9-6-10-18(21)14-15-24-23(2,3)19-11-7-8-12-20(19)26(24)17-22(27)25-24/h6-15H,4-5,16-17H2,1-3H3,(H,25,27)/b15-14+
• InChIKey: CHWCCVSKHCMVIW-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259020
• PubChem CID: 5916083

CALCULATED PROPERTIES

• Acid pKa: 10.968918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.648144
• LogD (pH = 7.4): 5.6480412
• Log P: 5.648145
• Molar Refractivity: 113.6136 cm^3
• Polarizability: 43.432014 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds