10a-[(E)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 209172
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(OC(C)C)cc1)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)ccc1OC(C)C
• InChI: InChI=1S/C26H32N2O3/c1-17(2)31-22-10-8-19(16-23(22)30-6)11-13-26-25(4,5)20-15-18(3)7-9-21(20)28(26)14-12-24(29)27-26/h7-11,13,15-17H,12,14H2,1-6H3,(H,27,29)/b13-11+
• InChIKey: CZEILJCJDRMSLZ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10a-[(E)-2-[3-methoxy-4-(propan-2-yloxy)phenyl]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-isopropoxy-3-methoxyphenyl)ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164265082
• PubChem CID: 6216711

CALCULATED PROPERTIES

• Acid pKa: 10.869001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6903906
• LogD (pH = 7.4): 5.6902614
• Log P: 5.690392
• Molar Refractivity: 125.1112 cm^3
• Polarizability: 47.70149 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds