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27034-51-1 molecular structure
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ethyl 6-chloro-1H-indole-2-carboxylate

ChemBase ID: 68136
Molecular Formular: C11H10ClNO2
Molecular Mass: 223.6556
Monoisotopic Mass: 223.04000625
SMILES and InChIs

SMILES:
[nH]1c(cc2ccc(cc12)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)cc(cc2)Cl
InChI:
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-5-7-3-4-8(12)6-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey:
FSMZLIBWSAMADK-UHFFFAOYSA-N

Cite this record

CBID:68136 http://www.chembase.cn/molecule-68136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-chloro-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 6-chloro-1H-indole-2-carboxylate
Synonyms
Ethyl 6-chloroindole-2-carboxylate
CAS Number
27034-51-1
MDL Number
MFCD03084731
PubChem SID
162033868
PubChem CID
7015027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7015027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.891038  H Acceptors
H Donor LogD (pH = 5.5) 2.956337 
LogD (pH = 7.4) 2.9562156  Log P 2.9563386 
Molar Refractivity 58.6007 cm3 Polarizability 23.665775 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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