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

• ChemBase ID: 203596
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C23H26N2O2/c1-4-15-27-20-12-8-5-9-17(20)13-14-23-22(2,3)18-10-6-7-11-19(18)25(23)16-21(26)24-23/h5-14H,4,15-16H2,1-3H3,(H,24,26)/b14-13+
• InChIKey: ASKNKPKFBOQOEP-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259506
• PubChem CID: 5800648

CALCULATED PROPERTIES

• Acid pKa: 11.057573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2035756
• LogD (pH = 7.4): 5.203492
• Log P: 5.2035766
• Molar Refractivity: 109.0126 cm^3
• Polarizability: 41.58733 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds