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

• ChemBase ID: 208258
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C25H30N2O3/c1-6-13-30-21-10-8-18(15-22(21)29-5)11-12-25-24(3,4)19-14-17(2)7-9-20(19)27(25)16-23(28)26-25/h7-12,14-15H,6,13,16H2,1-5H3,(H,26,28)/b12-11+
• InChIKey: HMMGEETVMNGHAC-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-(3-methoxy-4-propoxyphenyl)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-propoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264168
• PubChem CID: 6216588

CALCULATED PROPERTIES

• Acid pKa: 10.781984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5593247
• LogD (pH = 7.4): 5.559167
• Log P: 5.5593266
• Molar Refractivity: 120.517 cm^3
• Polarizability: 45.85787 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