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441715-93-1 molecular structure
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6-fluoro-1-methyl-1H-indole-3-carbaldehyde

ChemBase ID: 18066
Molecular Formular: C10H8FNO
Molecular Mass: 177.1750232
Monoisotopic Mass: 177.0589921
SMILES and InChIs

SMILES:
n1(c2c(c(c1)C=O)ccc(c2)F)C
Canonical SMILES:
O=Cc1cn(c2c1ccc(c2)F)C
InChI:
InChI=1S/C10H8FNO/c1-12-5-7(6-13)9-3-2-8(11)4-10(9)12/h2-6H,1H3
InChIKey:
IQKABDVTBNOGEW-UHFFFAOYSA-N

Cite this record

CBID:18066 http://www.chembase.cn/molecule-18066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-fluoro-1-methyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
6-fluoro-1-methylindole-3-carbaldehyde
Synonyms
6-Fluoro-1-methyl-1H-indole-3-carbaldehyde
CAS Number
441715-93-1
MDL Number
MFCD07790764
PubChem SID
160981373
PubChem CID
6498197

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6498197 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1508882  LogD (pH = 7.4) 2.1508882 
Log P 2.1508882  Molar Refractivity 48.8416 cm3
Polarizability 18.839235 Å3 Polar Surface Area 22.0 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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