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886362-70-5 molecular structure
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ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate

ChemBase ID: 800970
Molecular Formular: C12H12FNO2
Molecular Mass: 221.2275832
Monoisotopic Mass: 221.08520685
SMILES and InChIs

SMILES:
c1(c(c2cc(ccc2[nH]1)F)C(=O)OCC)C
Canonical SMILES:
Cc1c(C(=O)OCC)c2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C12H12FNO2/c1-3-16-12(15)11-7(2)14-10-5-4-8(13)6-9(10)11/h4-6,14H,3H2,1-2H3
InChIKey:
FORZEOSWWHEOEL-UHFFFAOYSA-N

Cite this record

CBID:800970 http://www.chembase.cn/molecule-800970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate
IUPAC Traditional name
ethyl 5-fluoro-2-methyl-1H-indole-3-carboxylate
Synonyms
5-Fluoro-2-methyl-1H-indole-3-carboxylic acid ethyl ester
CAS Number
886362-70-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17147 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17147 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.510385  H Acceptors
H Donor LogD (pH = 5.5) 2.774556 
LogD (pH = 7.4) 2.774553  Log P 2.774556 
Molar Refractivity 59.2845 cm3 Polarizability 23.21787 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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