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164280552 molecular structure
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2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1-methyl-1H-indol-4-yl)acetamide

ChemBase ID: 224642
Molecular Formular: C22H20N2O4
Molecular Mass: 376.4052
Monoisotopic Mass: 376.14230713
SMILES and InChIs

SMILES:
c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c3ccn(c3ccc1)C)cc2)C)C
Canonical SMILES:
O=C(Nc1cccc2c1ccn2C)COc1ccc2c(c1)oc(=O)c(c2C)C
InChI:
InChI=1S/C22H20N2O4/c1-13-14(2)22(26)28-20-11-15(7-8-16(13)20)27-12-21(25)23-18-5-4-6-19-17(18)9-10-24(19)3/h4-11H,12H2,1-3H3,(H,23,25)
InChIKey:
KBPLQTPYOGDXGN-UHFFFAOYSA-N

Cite this record

CBID:224642 http://www.chembase.cn/molecule-224642.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-(1-methyl-1H-indol-4-yl)acetamide
IUPAC Traditional name
2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-(1-methylindol-4-yl)acetamide
PubChem SID
164280552
PubChem CID
52905171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.136362  H Acceptors
H Donor LogD (pH = 5.5) 3.5553565 
LogD (pH = 7.4) 3.555349  Log P 3.5553567 
Molar Refractivity 106.996 cm3 Polarizability 41.49307 Å3
Polar Surface Area 69.56 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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