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167631-21-2 molecular structure
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ethyl 5-fluoro-3-iodo-1H-indole-2-carboxylate

ChemBase ID: 65030
Molecular Formular: C11H9FINO2
Molecular Mass: 333.0975332
Monoisotopic Mass: 332.96620475
SMILES and InChIs

SMILES:
c1(ccc2[nH]c(c(c2c1)I)C(=O)OCC)F
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1I)cc(cc2)F
InChI:
InChI=1S/C11H9FINO2/c1-2-16-11(15)10-9(13)7-5-6(12)3-4-8(7)14-10/h3-5,14H,2H2,1H3
InChIKey:
QFJIFAVZNQADDY-UHFFFAOYSA-N

Cite this record

CBID:65030 http://www.chembase.cn/molecule-65030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoro-3-iodo-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-fluoro-3-iodo-1H-indole-2-carboxylate
Synonyms
Ethyl 5-fluoro-3-iodo-1H-indole-2-carboxylate
CAS Number
167631-21-2
MDL Number
MFCD13184347
PubChem SID
162030769
PubChem CID
46839973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46839973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.201363  H Acceptors
H Donor LogD (pH = 5.5) 3.4239328 
LogD (pH = 7.4) 3.4233387  Log P 3.4239402 
Molar Refractivity 67.3748 cm3 Polarizability 26.697348 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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