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883523-01-1 molecular structure
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7-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid

ChemBase ID: 15610
Molecular Formular: C10H5ClF3NO2
Molecular Mass: 263.6004096
Monoisotopic Mass: 262.99609075
SMILES and InChIs

SMILES:
c1cc(c2c(c1Cl)[nH]c(c2)C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)c1[nH]c2c(c1)c(ccc2Cl)C(F)(F)F
InChI:
InChI=1S/C10H5ClF3NO2/c11-6-2-1-5(10(12,13)14)4-3-7(9(16)17)15-8(4)6/h1-3,15H,(H,16,17)
InChIKey:
QWNKFHSKFIOVSK-UHFFFAOYSA-N

Cite this record

CBID:15610 http://www.chembase.cn/molecule-15610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
IUPAC Traditional name
7-chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
Synonyms
7-Chloro-4-(trifluoromethyl)-1H-indole-2-carboxylic acid
CAS Number
883523-01-1
MDL Number
MFCD06800445
PubChem SID
160978917
PubChem CID
23004687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 23004687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6020198  H Acceptors
H Donor LogD (pH = 5.5) 1.2380776 
LogD (pH = 7.4) -0.21078901  Log P 3.131485 
Molar Refractivity 55.0567 cm3 Polarizability 21.03621 Å3
Polar Surface Area 53.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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