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

• ChemBase ID: 208619
• Molecular Formular: C26H30N2O3
• Molecular Mass: 418.528
• Monoisotopic Mass: 418.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCC=C)OC
• Canonical SMILES: C=CCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
• InChI: InChI=1S/C26H30N2O3/c1-6-15-31-22-10-8-19(17-23(22)30-5)11-13-26-25(3,4)20-16-18(2)7-9-21(20)28(26)14-12-24(29)27-26/h6-11,13,16-17H,1,12,14-15H2,2-5H3,(H,27,29)/b13-11+
• InChIKey: FNGMFYFFMXXCII-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264529
• PubChem CID: 6216630

CALCULATED PROPERTIES

• Acid pKa: 10.965486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6482577
• LogD (pH = 7.4): 5.6481543
• Log P: 5.6482587
• Molar Refractivity: 125.1065 cm^3
• Polarizability: 47.46217 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds