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

• ChemBase ID: 202517
• 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)OCC)OCC
• Canonical SMILES: CCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C24H28N2O3/c1-5-28-20-12-11-17(15-21(20)29-6-2)13-14-24-23(3,4)18-9-7-8-10-19(18)26(24)16-22(27)25-24/h7-15H,5-6,16H2,1-4H3,(H,25,27)/b14-13+
• InChIKey: DRASIYOAYCOXBL-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258427
• PubChem CID: 6066215

CALCULATED PROPERTIES

• Acid pKa: 10.768897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.880189
• LogD (pH = 7.4): 4.8800263
• Log P: 4.880191
• Molar Refractivity: 115.7004 cm^3
• Polarizability: 44.093365 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds