10a-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-8-ethyl-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 202952
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)CC)CCC(=O)N2)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)CC)ccc1OC
• InChI: InChI=1S/C25H30N2O3/c1-6-17-7-9-20-19(15-17)24(2,3)25(26-23(28)12-14-27(20)25)13-11-18-8-10-21(29-4)22(16-18)30-5/h7-11,13,15-16H,6,12,14H2,1-5H3,(H,26,28)/b13-11+
• InChIKey: QIVAEFQVJGSDJA-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258862
• PubChem CID: 5912839

CALCULATED PROPERTIES

• Acid pKa: 11.052033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.3615766
• LogD (pH = 7.4): 5.361492
• Log P: 5.361578
• Molar Refractivity: 120.5448 cm^3
• Polarizability: 45.8576 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