9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 207913
• Molecular Formular: C30H32N2O3
• Molecular Mass: 468.58668
• Monoisotopic Mass: 468.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(OCc2ccc(cc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)C)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C30H32N2O3/c1-20-6-9-23(10-7-20)19-35-26-13-11-22(17-27(26)34-5)14-15-30-29(3,4)24-16-21(2)8-12-25(24)32(30)18-28(33)31-30/h6-17H,18-19H2,1-5H3,(H,31,33)/b15-14+
• InChIKey: IWENWSFBMACKLT-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-{3-methoxy-4-[(4-methylphenyl)methoxy]phenyl}ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164263823
• PubChem CID: 6216549

CALCULATED PROPERTIES

• Acid pKa: 10.798437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.917889
• LogD (pH = 7.4): 6.917737
• Log P: 6.917891
• Molar Refractivity: 140.8982 cm^3
• Polarizability: 53.542458 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds