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164251534 molecular structure
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7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-2H-chromen-2-one

ChemBase ID: 195624
Molecular Formular: C28H23NO5
Molecular Mass: 453.48592
Monoisotopic Mass: 453.15762284
SMILES and InChIs

SMILES:
c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2c(c(cc(=O)o2)c2ccc(cc2)OC)cc1
Canonical SMILES:
COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
InChI:
InChI=1S/C28H23NO5/c1-17-28(22-6-4-5-7-24(22)29(17)2)25(30)16-33-20-12-13-21-23(15-27(31)34-26(21)14-20)18-8-10-19(32-3)11-9-18/h4-15H,16H2,1-3H3
InChIKey:
KPDSVJRTVDARKS-UHFFFAOYSA-N

Cite this record

CBID:195624 http://www.chembase.cn/molecule-195624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)-2H-chromen-2-one
IUPAC Traditional name
7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-(4-methoxyphenyl)chromen-2-one
PubChem SID
164251534
PubChem CID
1799017

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799017 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.435968  H Acceptors
H Donor LogD (pH = 5.5) 4.6554375 
LogD (pH = 7.4) 4.6554375  Log P 4.6554375 
Molar Refractivity 139.0623 cm3 Polarizability 50.543694 Å3
Polar Surface Area 66.76 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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