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1211593-82-6 molecular structure
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5-fluoro-6-methoxy-1H-indole-3-carbonitrile

ChemBase ID: 799828
Molecular Formular: C10H7FN2O
Molecular Mass: 190.1737832
Monoisotopic Mass: 190.05424107
SMILES and InChIs

SMILES:
c1c(c2cc(c(cc2[nH]1)OC)F)C#N
Canonical SMILES:
COc1cc2[nH]cc(c2cc1F)C#N
InChI:
InChI=1S/C10H7FN2O/c1-14-10-3-9-7(2-8(10)11)6(4-12)5-13-9/h2-3,5,13H,1H3
InChIKey:
WSIJREMECTYCLG-UHFFFAOYSA-N

Cite this record

CBID:799828 http://www.chembase.cn/molecule-799828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-6-methoxy-1H-indole-3-carbonitrile
IUPAC Traditional name
5-fluoro-6-methoxy-1H-indole-3-carbonitrile
Synonyms
5-fluoro-6-methoxy-1H-indole-3-carbonitrile
CAS Number
1211593-82-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14870 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14870 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.963743  H Acceptors
H Donor LogD (pH = 5.5) 1.9131347 
LogD (pH = 7.4) 1.9131346  Log P 1.9131347 
Molar Refractivity 49.5457 cm3 Polarizability 19.537 Å3
Polar Surface Area 48.81 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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