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851723-84-7,950688-14-9(sodiumsalt) molecular structure
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2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl]acetic acid

ChemBase ID: 313052
Molecular Formular: C21H17FN2O2
Molecular Mass: 348.3702832
Monoisotopic Mass: 348.12740601
SMILES and InChIs

SMILES:
c1(ccc2c(c1)c(c(n2CC(=O)O)C)Cc1ccc2c(n1)cccc2)F
Canonical SMILES:
Fc1ccc2c(c1)c(Cc1ccc3c(n1)cccc3)c(n2CC(=O)O)C
InChI:
InChI=1S/C21H17FN2O2/c1-13-17(11-16-8-6-14-4-2-3-5-19(14)23-16)18-10-15(22)7-9-20(18)24(13)12-21(25)26/h2-10H,11-12H2,1H3,(H,25,26)
InChIKey:
FATGTHLOZSXOBC-UHFFFAOYSA-N

Cite this record

CBID:313052 http://www.chembase.cn/molecule-313052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)-1H-indol-1-yl]acetic acid
IUPAC Traditional name
[5-fluoro-2-methyl-3-(quinolin-2-ylmethyl)indol-1-yl]acetic acid
Synonyms
OC000459

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2822 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4457335  H Acceptors
H Donor LogD (pH = 5.5) 2.858802 
LogD (pH = 7.4) 1.1747642  Log P 3.6437535 
Molar Refractivity 96.7266 cm3 Polarizability 39.11328 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
GPR GPR expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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