9a-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dien-1-yl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 202760
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H24N2O2/c1-22(2)18-12-5-6-13-19(18)25-16-21(26)24-23(22,25)15-9-8-11-17-10-4-7-14-20(17)27-3/h4-15H,16H2,1-3H3,(H,24,26)/b11-8+,15-9+
• InChIKey: CAVPWUNTQPMSRW-UMPOCWKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dien-1-yl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(1E,3E)-4-(2-methoxyphenyl)buta-1,3-dien-1-yl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258670
• PubChem CID: 6077545

CALCULATED PROPERTIES

• Acid pKa: 11.031339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.851461
• LogD (pH = 7.4): 4.8513722
• Log P: 4.851462
• Molar Refractivity: 110.0586 cm^3
• Polarizability: 41.3498 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds