9a-[(E)-2-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-7,9,9-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 208449
• Molecular Formular: C29H38N2O3
• Molecular Mass: 462.62362
• Monoisotopic Mass: 462.28824309
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CC(=O)N2)/C=C/c1cc(c(cc1)OCCCCCCC)OC
• Canonical SMILES: CCCCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C29H38N2O3/c1-6-7-8-9-10-17-34-25-14-12-22(19-26(25)33-5)15-16-29-28(3,4)23-18-21(2)11-13-24(23)31(29)20-27(32)30-29/h11-16,18-19H,6-10,17,20H2,1-5H3,(H,30,32)/b16-15+
• InChIKey: CSVZSMFHQJLUNU-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[4-(heptyloxy)-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-[4-(heptyloxy)-3-methoxyphenyl]ethenyl]-7,9,9-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164264359
• PubChem CID: 6216611

CALCULATED PROPERTIES

• Acid pKa: 10.781981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.3375993
• LogD (pH = 7.4): 7.337442
• Log P: 7.337601
• Molar Refractivity: 138.921 cm^3
• Polarizability: 53.23271 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds