10a-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 207822
• Molecular Formular: C27H34N2O3
• Molecular Mass: 434.57046
• Monoisotopic Mass: 434.25694296
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCC)OC
• Canonical SMILES: CCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C27H34N2O3/c1-6-7-16-32-23-11-9-20(18-24(23)31-5)12-14-27-26(3,4)21-17-19(2)8-10-22(21)29(27)15-13-25(30)28-27/h8-12,14,17-18H,6-7,13,15-16H2,1-5H3,(H,28,30)/b14-12+
• InChIKey: LRGCDADUFCTAIR-WYMLVPIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: 10a-[(E)-2-(4-butoxy-3-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164263732
• PubChem CID: 6216536

CALCULATED PROPERTIES

• Acid pKa: 10.941257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2409067
• LogD (pH = 7.4): 6.2407975
• Log P: 6.240908
• Molar Refractivity: 129.8174 cm^3
• Polarizability: 49.54524 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds