9a-[(E)-2-[4-(heptyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 203063
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: C12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)/C=C/C12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C27H34N2O2/c1-4-5-6-7-10-19-31-22-15-13-21(14-16-22)17-18-27-26(2,3)23-11-8-9-12-24(23)29(27)20-25(30)28-27/h8-9,11-18H,4-7,10,19-20H2,1-3H3,(H,28,30)/b18-17+
• InChIKey: COVRGLNJQIFMIC-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[4-(heptyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-[4-(heptyloxy)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164258973
• PubChem CID: 5912231

CALCULATED PROPERTIES

• Acid pKa: 10.867723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.9818497
• LogD (pH = 7.4): 6.9817204
• Log P: 6.981851
• Molar Refractivity: 127.4166 cm^3
• Polarizability: 48.96474 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds