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164266159 molecular structure
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8,10,10-trimethyl-10a-[(E)-2-(4-methylphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

ChemBase ID: 210249
Molecular Formular: C23H26N2O
Molecular Mass: 346.46534
Monoisotopic Mass: 346.20451346
SMILES and InChIs

SMILES:
C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccc(cc1)C
Canonical SMILES:
O=C1CCN2C(N1)(/C=C/c1ccc(cc1)C)C(C)(C)c1c2ccc(c1)C
InChI:
InChI=1S/C23H26N2O/c1-16-5-8-18(9-6-16)11-13-23-22(3,4)19-15-17(2)7-10-20(19)25(23)14-12-21(26)24-23/h5-11,13,15H,12,14H2,1-4H3,(H,24,26)/b13-11+
InChIKey:
NTKPPAJORJYSNA-ACCUITESSA-N

Cite this record

CBID:210249 http://www.chembase.cn/molecule-210249.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-(4-methylphenyl)ethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
IUPAC Traditional name
8,10,10-trimethyl-10a-[(E)-2-(4-methylphenyl)ethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one
PubChem SID
164266159
PubChem CID
6216820

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216820 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.428128  H Acceptors
H Donor LogD (pH = 5.5) 5.7457724 
LogD (pH = 7.4) 5.745737  Log P 5.745773 
Molar Refractivity 108.0586 cm3 Polarizability 40.775566 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

PATENTS

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