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105191-13-7 molecular structure
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ethyl 5-cyano-1H-indole-2-carboxylate

ChemBase ID: 286763
Molecular Formular: C12H10N2O2
Molecular Mass: 214.22
Monoisotopic Mass: 214.07422757
SMILES and InChIs

SMILES:
O=C(c1[nH]c2c(c1)cc(cc2)C#N)OCC
Canonical SMILES:
CCOC(=O)c1cc2c([nH]1)ccc(c2)C#N
InChI:
InChI=1S/C12H10N2O2/c1-2-16-12(15)11-6-9-5-8(7-13)3-4-10(9)14-11/h3-6,14H,2H2,1H3
InChIKey:
VZSOXWAHGVEQOT-UHFFFAOYSA-N

Cite this record

CBID:286763 http://www.chembase.cn/molecule-286763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-cyano-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 5-cyano-1H-indole-2-carboxylate
Synonyms
Ethyl 5-cyanoindole-2-carboxylate
CAS Number
105191-13-7
PubChem SID
180672294
PubChem CID
4714953

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4714953 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.915404  H Acceptors
H Donor LogD (pH = 5.5) 2.2083886 
LogD (pH = 7.4) 2.2082736  Log P 2.20839 
Molar Refractivity 59.5175 cm3 Polarizability 23.633883 Å3
Polar Surface Area 65.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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