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57335-86-1 molecular structure
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5-chloro-2-methyl-1H-indole-3-carbaldehyde

ChemBase ID: 17101
Molecular Formular: C10H8ClNO
Molecular Mass: 193.62962
Monoisotopic Mass: 193.02944156
SMILES and InChIs

SMILES:
c12c([nH]c(c1C=O)C)ccc(c2)Cl
Canonical SMILES:
O=Cc1c(C)[nH]c2c1cc(Cl)cc2
InChI:
InChI=1S/C10H8ClNO/c1-6-9(5-13)8-4-7(11)2-3-10(8)12-6/h2-5,12H,1H3
InChIKey:
BZODTNGMGUKGEV-UHFFFAOYSA-N

Cite this record

CBID:17101 http://www.chembase.cn/molecule-17101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
5-chloro-2-methyl-1H-indole-3-carbaldehyde
Synonyms
5-Chloro-2-methyl-1H-indole-3-carbaldehyde
CAS Number
57335-86-1
MDL Number
MFCD07186391
PubChem SID
160980408
PubChem CID
3159595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.6724415  H Acceptors
H Donor LogD (pH = 5.5) 2.5881162 
LogD (pH = 7.4) 2.588116  Log P 2.5881162 
Molar Refractivity 53.683 cm3 Polarizability 21.056067 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
248 - 250°C expand Show data source
Hydrophobicity(logP)
3.248 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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