Home > Compound List > Compound details
1000576-51-1 molecular structure
click picture or here to close

methyl 3-cyano-1H-indole-6-carboxylate

ChemBase ID: 64736
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
c1(c2c([nH]c1)cc(C(=O)OC)cc2)C#N
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]cc2C#N
InChI:
InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-9-8(5-12)6-13-10(9)4-7/h2-4,6,13H,1H3
InChIKey:
YBZVEPCMUWGFNW-UHFFFAOYSA-N

Cite this record

CBID:64736 http://www.chembase.cn/molecule-64736.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-cyano-1H-indole-6-carboxylate
IUPAC Traditional name
methyl 3-cyano-1H-indole-6-carboxylate
Synonyms
Methyl 3-cyanoindole-6-carboxylate
CAS Number
1000576-51-1
MDL Number
MFCD09878564
PubChem SID
162030475
PubChem CID
37819073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070064 external link Add to cart Please log in.
Data Source Data ID
PubChem 37819073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.084385  H Acceptors
H Donor LogD (pH = 5.5) 1.9315809 
LogD (pH = 7.4) 1.9315723  Log P 1.931581 
Molar Refractivity 54.8914 cm3 Polarizability 21.79106 Å3
Polar Surface Area 65.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

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