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164280503 molecular structure
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2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-indol-4-yl)acetamide

ChemBase ID: 224593
Molecular Formular: C23H22N2O5
Molecular Mass: 406.43118
Monoisotopic Mass: 406.15287181
SMILES and InChIs

SMILES:
c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1c2ccn(c2ccc1)C)C
Canonical SMILES:
COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)Nc1cccc2c1ccn2C
InChI:
InChI=1S/C23H22N2O5/c1-13-16(23(27)30-20-11-14(28-3)10-19(29-4)22(13)20)12-21(26)24-17-6-5-7-18-15(17)8-9-25(18)2/h5-11H,12H2,1-4H3,(H,24,26)
InChIKey:
BLURJRNSDOQCHE-UHFFFAOYSA-N

Cite this record

CBID:224593 http://www.chembase.cn/molecule-224593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1-methyl-1H-indol-4-yl)acetamide
IUPAC Traditional name
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
PubChem SID
164280503
PubChem CID
52905120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905120 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.860854  H Acceptors
H Donor LogD (pH = 5.5) 3.044027 
LogD (pH = 7.4) 3.043879  Log P 3.044029 
Molar Refractivity 113.641 cm3 Polarizability 44.01165 Å3
Polar Surface Area 78.79 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

PATENTS

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