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153501-26-9 molecular structure
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ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate

ChemBase ID: 810724
Molecular Formular: C11H10ClNO3
Molecular Mass: 239.655
Monoisotopic Mass: 239.03492087
SMILES and InChIs

SMILES:
c1(c(c2ccc(cc2[nH]1)Cl)O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1O)ccc(c2)Cl
InChI:
InChI=1S/C11H10ClNO3/c1-2-16-11(15)9-10(14)7-4-3-6(12)5-8(7)13-9/h3-5,13-14H,2H2,1H3
InChIKey:
FLSIBDXQAOHFCX-UHFFFAOYSA-N

Cite this record

CBID:810724 http://www.chembase.cn/molecule-810724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 6-chloro-3-hydroxy-1H-indole-2-carboxylate
Synonyms
6-CHLORO-3-HYDROXY-1H-INDOLE-2-CARBOXYLIC ACID ETHYL ESTER
CAS Number
153501-26-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29523 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29523 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.340072  H Acceptors
H Donor LogD (pH = 5.5) 3.302712 
LogD (pH = 7.4) 3.2979348  Log P 3.3027732 
Molar Refractivity 60.5816 cm3 Polarizability 24.292982 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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