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

• ChemBase ID: 202587
• Molecular Formular: C25H30N2O2
• Molecular Mass: 390.5179
• Monoisotopic Mass: 390.23072821
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(OCCCCC)ccc1
• Canonical SMILES: CCCCCOc1cccc(c1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H30N2O2/c1-4-5-8-16-29-20-11-9-10-19(17-20)14-15-25-24(2,3)21-12-6-7-13-22(21)27(25)18-23(28)26-25/h6-7,9-15,17H,4-5,8,16,18H2,1-3H3,(H,26,28)/b15-14+
• InChIKey: UVRAHFZNMLZKNC-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258497
• PubChem CID: 6061033

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 6.0927124
• LogD (pH = 7.4): 6.092597
• Log P: 6.092714
• Molar Refractivity: 118.2146 cm^3
• Polarizability: 45.27536 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 10.917753
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds