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164266149 molecular structure
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8,10,10-trimethyl-10a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

ChemBase ID: 210239
Molecular Formular: C25H30N2O4
Molecular Mass: 422.5167
Monoisotopic Mass: 422.22055745
SMILES and InChIs

SMILES:
C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(c(c1)OC)OC)OC
Canonical SMILES:
COc1cc(/C=C/C23NC(=O)CCN2c2c(C3(C)C)cc(cc2)C)cc(c1OC)OC
InChI:
InChI=1S/C25H30N2O4/c1-16-7-8-19-18(13-16)24(2,3)25(26-22(28)10-12-27(19)25)11-9-17-14-20(29-4)23(31-6)21(15-17)30-5/h7-9,11,13-15H,10,12H2,1-6H3,(H,26,28)/b11-9+
InChIKey:
RTCFIHZQIWIXAO-PKNBQFBNSA-N

Cite this record

CBID:210239 http://www.chembase.cn/molecule-210239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8,10,10-trimethyl-10a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
IUPAC Traditional name
8,10,10-trimethyl-10a-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one
PubChem SID
164266149
PubChem CID
6216817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.890855  H Acceptors
H Donor LogD (pH = 5.5) 4.759336 
LogD (pH = 7.4) 4.7592134  Log P 4.759338 
Molar Refractivity 122.407 cm3 Polarizability 46.533134 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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