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

• ChemBase ID: 210344
• 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(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CN2c2c(C3(C)C)cc(cc2)C)ccc1OC(C)C
• InChI: InChI=1S/C25H30N2O3/c1-16(2)30-21-10-8-18(14-22(21)29-6)11-12-25-24(4,5)19-13-17(3)7-9-20(19)27(25)15-23(28)26-25/h7-14,16H,15H2,1-6H3,(H,26,28)/b12-11+
• InChIKey: KJPQOWJOPDCPFD-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-(4-isopropoxy-3-methoxyphenyl)ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164266254
• PubChem CID: 6216833

CALCULATED PROPERTIES

• Acid pKa: 10.708866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.453377
• LogD (pH = 7.4): 5.4531903
• Log P: 5.453379
• Molar Refractivity: 120.4118 cm^3
• Polarizability: 45.857727 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds