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126718-04-5 molecular structure
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ethyl 1-(cyanomethyl)-1H-indole-2-carboxylate

ChemBase ID: 813214
Molecular Formular: C13H12N2O2
Molecular Mass: 228.24658
Monoisotopic Mass: 228.08987763
SMILES and InChIs

SMILES:
c1(cc2ccccc2n1CC#N)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1cc2c(n1CC#N)cccc2
InChI:
InChI=1S/C13H12N2O2/c1-2-17-13(16)12-9-10-5-3-4-6-11(10)15(12)8-7-14/h3-6,9H,2,8H2,1H3
InChIKey:
BORDUBSKEZATIX-UHFFFAOYSA-N

Cite this record

CBID:813214 http://www.chembase.cn/molecule-813214.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(cyanomethyl)-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 1-(cyanomethyl)indole-2-carboxylate
Synonyms
ETHYL 1-(CYANOMETHYL)-1H-INDOLE-2-CARBOXYLATE
CAS Number
126718-04-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34309 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34309 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.740844  H Acceptors
H Donor LogD (pH = 5.5) 2.1119018 
LogD (pH = 7.4) 2.1118822  Log P 2.111902 
Molar Refractivity 63.7565 cm3 Polarizability 25.325842 Å3
Polar Surface Area 55.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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