Home > Compound List > Compound details
16382-15-3 molecular structure
click picture or here to close

ethyl 5-methyl-1H-indole-2-carboxylate

ChemBase ID: 107178
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
CCOC(=O)c1cc2c([nH]1)ccc(C)c2
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)ccc(c2)C
InChI:
InChI=1S/C12H13NO2/c1-3-15-12(14)11-7-9-6-8(2)4-5-10(9)13-11/h4-7,13H,3H2,1-2H3
InChIKey:
KMVFKXFOPNKHEM-UHFFFAOYSA-N

Cite this record

CBID:107178 http://www.chembase.cn/molecule-107178.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-methyl-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-methyl-1H-indole-2-carboxylate
Synonyms
2-CARBETHOXY-5-METHYLINDOLE
ethyl 5-methyl-1H-indole-2-carboxylate
5-Methylindole-2-carboxylic acid ethyl ester
NSC 30928
Ethyl 5-methylindole-2-carboxylate
Ethyl 5-Methylindole-2-carboxylate
5-甲基吲哚-2-甲基酸酯
5-甲基吲哚-2-羧酸乙酯
CAS Number
16382-15-3
MDL Number
MFCD00022703
Beilstein Number
159437
PubChem SID
24884618
162094580
PubChem CID
232919

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.515375  H Acceptors
H Donor LogD (pH = 5.5) 2.8657148 
LogD (pH = 7.4) 2.865686  Log P 2.8657153 
Molar Refractivity 58.8371 cm3 Polarizability 23.579361 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160-164 °C expand Show data source
161-165°C expand Show data source
Boiling Point
236°C/4mm 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
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H13NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202843 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 663190 external link
Packaging
1, 5 g in glass bottle
Application

• Reactant for synthesis of oxazino[4,3-a]indoles via cascade addition-cyclization reactions1
• Reactant for preparation of indolecarboxamides as cannabinoid CB1 receptor antagonists2
• Reactant for preparation of indole-3-propionic acids as antiinflammatory and analgesic agents3
• Reactant for Friedel-Crafts acylation with nitrobenzoyl chloride4
• Reactant for oximation reactions5

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