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103858-52-2 molecular structure
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ethyl 4-bromo-1H-indole-2-carboxylate

ChemBase ID: 67817
Molecular Formular: C11H10BrNO2
Molecular Mass: 268.1066
Monoisotopic Mass: 266.98949057
SMILES and InChIs

SMILES:
[nH]1c(cc2c(cccc12)Br)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)cccc2Br
InChI:
InChI=1S/C11H10BrNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey:
KNPDUPLMXYEJAU-UHFFFAOYSA-N

Cite this record

CBID:67817 http://www.chembase.cn/molecule-67817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-bromo-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 4-bromo-1H-indole-2-carboxylate
Synonyms
Ethyl 4-bromo-1H-indole-2-carboxylate
CAS Number
103858-52-2
MDL Number
MFCD12174997
PubChem SID
162033552
PubChem CID
10989255

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10989255 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.962012  H Acceptors
H Donor LogD (pH = 5.5) 3.121045 
LogD (pH = 7.4) 3.120942  Log P 3.1210465 
Molar Refractivity 61.4187 cm3 Polarizability 24.544296 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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