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53590-46-8 molecular structure
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ethyl 4-chloro-1H-indole-2-carboxylate

ChemBase ID: 797100
Molecular Formular: C11H10ClNO2
Molecular Mass: 223.6556
Monoisotopic Mass: 223.04000625
SMILES and InChIs

SMILES:
c1(cc2c(cccc2[nH]1)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)cccc2Cl
InChI:
InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3
InChIKey:
XWNVSPGTJSGNPU-UHFFFAOYSA-N

Cite this record

CBID:797100 http://www.chembase.cn/molecule-797100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chloro-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 4-chloro-1H-indole-2-carboxylate
Synonyms
Ethyl 4-chloro-1H-indole-2-carboxylate
CAS Number
53590-46-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5775 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5775 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.922161  H Acceptors
H Donor LogD (pH = 5.5) 2.956337 
LogD (pH = 7.4) 2.956224  Log P 2.9563386 
Molar Refractivity 58.6007 cm3 Polarizability 23.674915 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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