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

• ChemBase ID: 203474
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OCCC)OCC
• Canonical SMILES: CCCOc1ccc(cc1OCC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O3/c1-5-15-30-21-12-11-18(16-22(21)29-6-2)13-14-25-24(3,4)19-9-7-8-10-20(19)27(25)17-23(28)26-25/h7-14,16H,5-6,15,17H2,1-4H3,(H,26,28)/b14-13+
• InChIKey: DVRJHTXMJFZNDQ-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259384
• PubChem CID: 5885532

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.4027114
• LogD (pH = 7.4): 5.402549
• Log P: 5.4027133
• Molar Refractivity: 120.2244 cm^3
• Polarizability: 45.93657 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 10.768822
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds