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1076-74-0 molecular structure
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5-methoxy-2-methyl-1H-indole

ChemBase ID: 35297
Molecular Formular: C10H11NO
Molecular Mass: 161.20044
Monoisotopic Mass: 161.08406398
SMILES and InChIs

SMILES:
[nH]1c(cc2c1ccc(c2)OC)C
Canonical SMILES:
COc1ccc2c(c1)cc([nH]2)C
InChI:
InChI=1S/C10H11NO/c1-7-5-8-6-9(12-2)3-4-10(8)11-7/h3-6,11H,1-2H3
InChIKey:
VSWGLJOQFUMFOQ-UHFFFAOYSA-N

Cite this record

CBID:35297 http://www.chembase.cn/molecule-35297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-methyl-1H-indole
IUPAC Traditional name
5-methoxy-2-methyl-1H-indole
Synonyms
5-Methoxy-2-methyl-1H-indole
NSC 63817
5-Methoxy-2-methylindole
5-Methoxy-2-methyl-1H-indole
2-Methyl-5-methoxyindole
5-Methoxy-2-methylindole
5-甲氧基-2-甲基吲哚
CAS Number
1076-74-0
EC Number
214-066-5
MDL Number
MFCD00005620
PubChem SID
24896666
160998604
PubChem CID
70642

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.941061  H Acceptors
H Donor LogD (pH = 5.5) 2.1138978 
LogD (pH = 7.4) 2.1138978  Log P 2.1138978 
Molar Refractivity 48.7574 cm3 Polarizability 19.861868 Å3
Polar Surface Area 25.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83 - 85°C expand Show data source
85-88°C expand Show data source
86-88 °C(lit.) expand Show data source
Hydrophobicity(logP)
2.652 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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
expand Show data source
Purity
95% expand Show data source
98% expand Show data source
99% expand Show data source
99+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C10H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - M15451 external link
Packaging
1, 5 g in glass bottle
Application
reactant in preparation of indolylquinoxalines by condensation reactions1reactant in preparation of alkylindoles via Ir-catalyzed reductive alkylation2reactant in arylation reactions using a palladium acetate catalyst3reactant in enantioselective Friedel-Crafts alkylation4reactant in stereoselective synthesis of cyclopentaindolones via stereoselective [3+2] cyclopentannulation5
Toronto Research Chemicals - M264400 external link
An indole derivative shown to be an effective inhibitor of the chlorinating activity of myeloperoxidase (MPO). Used in the metabolic synthesis of arylacetic acid antiinflammatory synthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ximenes, V.F. et al.: Braz. J. Med. Bio. Res., 38, 1575 (2005)
  • • Gillard, J.W. et al.: J. Med. Chem., 30, 2051 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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