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104291-83-0 molecular structure
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methyl 6-cyano-1H-indole-2-carboxylate

ChemBase ID: 35956
Molecular Formular: C11H8N2O2
Molecular Mass: 200.19342
Monoisotopic Mass: 200.05857751
SMILES and InChIs

SMILES:
c1c(cc2[nH]c(cc2c1)C(=O)OC)C#N
Canonical SMILES:
COC(=O)c1cc2c([nH]1)cc(cc2)C#N
InChI:
InChI=1S/C11H8N2O2/c1-15-11(14)10-5-8-3-2-7(6-12)4-9(8)13-10/h2-5,13H,1H3
InChIKey:
VDOVWALYWVUEQR-UHFFFAOYSA-N

Cite this record

CBID:35956 http://www.chembase.cn/molecule-35956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-cyano-1H-indole-2-carboxylate
IUPAC Traditional name
methyl 6-cyano-1H-indole-2-carboxylate
Synonyms
Methyl 6-cyano-1H-indole-2-carboxylate
CAS Number
104291-83-0
MDL Number
MFCD07375393
PubChem SID
160999263
PubChem CID
7141888

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7141888 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.499524  H Acceptors
H Donor LogD (pH = 5.5) 1.8515782 
LogD (pH = 7.4) 1.8512791  Log P 1.851582 
Molar Refractivity 54.7689 cm3 Polarizability 21.791882 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
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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