9,9-dimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 202620
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CN2c2c(C3(C)C)cccc2)cc(c1OC)OC
• InChI: InChI=1S/C23H26N2O4/c1-22(2)16-8-6-7-9-17(16)25-14-20(26)24-23(22,25)11-10-15-12-18(27-3)21(29-5)19(13-15)28-4/h6-13H,14H2,1-5H3,(H,24,26)/b11-10+
• InChIKey: BALTZXMGFRLVIO-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-dimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9,9-dimethyl-9a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258530
• PubChem CID: 5928303

CALCULATED PROPERTIES

• Acid pKa: 10.674661
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.008901
• LogD (pH = 7.4): 4.0086994
• Log P: 4.0089035
• Molar Refractivity: 112.6664 cm^3
• Polarizability: 42.928635 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds