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

• ChemBase ID: 202932
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C21H22N2O2/c1-20(2)16-9-5-6-10-17(16)23-14-19(24)22-21(20,23)13-12-15-8-4-7-11-18(15)25-3/h4-13H,14H2,1-3H3,(H,22,24)/b13-12+
• InChIKey: CPZRDQBJZMDNHO-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258842
• PubChem CID: 6035624

CALCULATED PROPERTIES

• Acid pKa: 10.978212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.324245
• LogD (pH = 7.4): 4.324145
• Log P: 4.3242464
• Molar Refractivity: 99.74 cm^3
• Polarizability: 37.898754 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds