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

• ChemBase ID: 203944
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O3/c1-5-14-29-20-11-10-17(15-21(20)28-4)12-13-24-23(2,3)18-8-6-7-9-19(18)26(24)16-22(27)25-24/h6-13,15H,5,14,16H2,1-4H3,(H,25,27)/b13-12+
• InChIKey: OIUWVTUXGAPAAE-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259854
• PubChem CID: 5920578

CALCULATED PROPERTIES

• Acid pKa: 10.723946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.045903
• LogD (pH = 7.4): 5.045723
• Log P: 5.045905
• Molar Refractivity: 115.4758 cm^3
• Polarizability: 44.09351 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