Home > Compound List > Compound details
5416-80-8 molecular structure
click picture or here to close

2-methyl-1H-indole-3-carbaldehyde

ChemBase ID: 24754
Molecular Formular: C10H9NO
Molecular Mass: 159.18456
Monoisotopic Mass: 159.06841391
SMILES and InChIs

SMILES:
c1(c([nH]c2c1cccc2)C)C=O
Canonical SMILES:
O=Cc1c(C)[nH]c2c1cccc2
InChI:
InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3
InChIKey:
CYZIVXOEJNAIBS-UHFFFAOYSA-N

Cite this record

CBID:24754 http://www.chembase.cn/molecule-24754.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
2-methyl-1H-indole-3-carbaldehyde
Synonyms
3-Formyl-2-methyl-1H-indole
2-Methyl-1H-indole-3-carboxaldehyde
NSC 11895
2-Methylindole-3-carboxaldehyde
3-Formyl-2-methylindole
2-Methyl-1H-indole-3-carbaldehyde
2-甲基吲哚-3-甲醛
CAS Number
5416-80-8
EC Number
226-512-6
MDL Number
MFCD00012077
PubChem SID
24855741
160988061
PubChem CID
73166

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.788068  H Acceptors
H Donor LogD (pH = 5.5) 1.9840715 
LogD (pH = 7.4) 1.9840714  Log P 1.9840715 
Molar Refractivity 48.8782 cm3 Polarizability 19.238382 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
200-201 °C(lit.) expand Show data source
200-201°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store at -20°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 262439 external link
Packaging
25, 100 g in glass bottle
Application
Reactant for preparation of:
• Tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles as potential anticancer immunomodulators1
• Fluorescent sensors (BODIPY)2
• Antimicrobial agents against methicillin-resistant Staphylococcus aureus3
• G protein-coupled receptor CRTh2 antagonists4
• Inhibitors of PI3 kinase-α5
• Antitubercular agents6
• Anti-inflammatory agents7
• Mycobacterium tuberculosis protein tyrosine phosphatase B8
• Glucocorticoid receptor ligands9
• Agents stimulating neurite outgrowth10

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle