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

• ChemBase ID: 210242
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C22H24N2O2/c1-15-8-9-19-18(12-15)21(2,3)22(23-20(25)14-24(19)22)11-10-16-6-5-7-17(13-16)26-4/h5-13H,14H2,1-4H3,(H,23,25)/b11-10+
• InChIKey: PFEFCGIGJAELAF-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266152
• PubChem CID: 6216818

CALCULATED PROPERTIES

• Acid pKa: 11.023039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8376665
• LogD (pH = 7.4): 4.837576
• Log P: 4.8376675
• Molar Refractivity: 104.7812 cm^3
• Polarizability: 39.662098 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