Home > Compound List > Compound details
37129-23-0 molecular structure
click picture or here to close

ethyl 3-phenyl-1H-indole-2-carboxylate

ChemBase ID: 36006
Molecular Formular: C17H15NO2
Molecular Mass: 265.3065
Monoisotopic Mass: 265.11027873
SMILES and InChIs

SMILES:
c1([nH]c2c(c1c1ccccc1)cccc2)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1c1ccccc1)cccc2
InChI:
InChI=1S/C17H15NO2/c1-2-20-17(19)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18-16/h3-11,18H,2H2,1H3
InChIKey:
JPDIBWCNNQFQEP-UHFFFAOYSA-N

Cite this record

CBID:36006 http://www.chembase.cn/molecule-36006.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-phenyl-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 3-phenyl-1H-indole-2-carboxylate
Synonyms
Ethyl 3-phenyl-1H-indole-2-carboxylate
CAS Number
37129-23-0
MDL Number
MFCD00974211
PubChem SID
160999313
PubChem CID
2763656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.377354  H Acceptors
H Donor LogD (pH = 5.5) 3.9995186 
LogD (pH = 7.4) 3.999479  Log P 3.999519 
Molar Refractivity 78.9321 cm3 Polarizability 32.87537 Å3
Polar Surface Area 42.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134 - 136 °C expand Show data source
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

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