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603306-52-1 molecular structure
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5-fluoro-1H-indole-7-carbaldehyde

ChemBase ID: 98782
Molecular Formular: C9H6FNO
Molecular Mass: 163.1484432
Monoisotopic Mass: 163.04334204
SMILES and InChIs

SMILES:
[nH]1c2c(cc(cc2cc1)F)C=O
Canonical SMILES:
O=Cc1cc(F)cc2c1[nH]cc2
InChI:
InChI=1S/C9H6FNO/c10-8-3-6-1-2-11-9(6)7(4-8)5-12/h1-5,11H
InChIKey:
ACKRNKKYYJVPEP-UHFFFAOYSA-N

Cite this record

CBID:98782 http://www.chembase.cn/molecule-98782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1H-indole-7-carbaldehyde
IUPAC Traditional name
5-fluoro-1H-indole-7-carbaldehyde
Synonyms
5-Fluoro-7-formyl-1H-indole
5-Fluoro-1H-indole-7-carboxaldehyde
CAS Number
603306-52-1
PubChem SID
162085147
PubChem CID
17985670

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
PC6118 external link Add to cart Please log in.
Data Source Data ID
PubChem 17985670 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.077181  H Acceptors
H Donor LogD (pH = 5.5) 1.9272121 
LogD (pH = 7.4) 1.9272121  Log P 1.9272121 
Molar Refractivity 43.9449 cm3 Polarizability 17.076563 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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