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205873-58-1 molecular structure
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ethyl 1H-indole-7-carboxylate

ChemBase ID: 289347
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
O=C(c1cccc2c1[nH]cc2)OCC
Canonical SMILES:
CCOC(=O)c1cccc2c1[nH]cc2
InChI:
InChI=1S/C11H11NO2/c1-2-14-11(13)9-5-3-4-8-6-7-12-10(8)9/h3-7,12H,2H2,1H3
InChIKey:
WZXGOHXFXHUJLR-UHFFFAOYSA-N

Cite this record

CBID:289347 http://www.chembase.cn/molecule-289347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-indole-7-carboxylate
IUPAC Traditional name
ethyl 1H-indole-7-carboxylate
Synonyms
Ethyl 1H-indole-7-carboxylate
CAS Number
205873-58-1
MDL Number
MFCD00238711
PubChem SID
180674878
PubChem CID
19786642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219315 Please log in.
Data Source Data ID
PubChem 19786642 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.354019  H Acceptors
H Donor LogD (pH = 5.5) 2.4322927 
LogD (pH = 7.4) 2.4322927  Log P 2.4322927 
Molar Refractivity 53.9184 cm3 Polarizability 21.809225 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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