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

• ChemBase ID: 210697
• Molecular Formular: C28H28N2O
• Molecular Mass: 408.53472
• Monoisotopic Mass: 408.22016353
• SMILES: C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C1CCN2C(N1)(/C=C/c1ccc(cc1)c1ccccc1)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C28H28N2O/c1-20-9-14-25-24(19-20)27(2,3)28(29-26(31)16-18-30(25)28)17-15-21-10-12-23(13-11-21)22-7-5-4-6-8-22/h4-15,17,19H,16,18H2,1-3H3,(H,29,31)
• InChIKey: RROWJIDBOKEPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266607
• PubChem CID: 6216907

CALCULATED PROPERTIES

• Acid pKa: 11.376617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.879576
• LogD (pH = 7.4): 6.879536
• Log P: 6.879577
• Molar Refractivity: 128.1536 cm^3
• Polarizability: 50.048542 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds