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850231-86-6 molecular structure
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diethyl [2-(1H-indol-3-yl)-2-oxoethyl]phosphonate

ChemBase ID: 22400
Molecular Formular: C14H18NO4P
Molecular Mass: 295.270781
Monoisotopic Mass: 295.09734469
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)C(=O)CP(=O)(OCC)OCC
Canonical SMILES:
CCOP(=O)(CC(=O)c1c[nH]c2c1cccc2)OCC
InChI:
InChI=1S/C14H18NO4P/c1-3-18-20(17,19-4-2)10-14(16)12-9-15-13-8-6-5-7-11(12)13/h5-9,15H,3-4,10H2,1-2H3
InChIKey:
PGMJTAAMJLMNGE-UHFFFAOYSA-N

Cite this record

CBID:22400 http://www.chembase.cn/molecule-22400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
diethyl [2-(1H-indol-3-yl)-2-oxoethyl]phosphonate
IUPAC Traditional name
diethyl 2-(1H-indol-3-yl)-2-oxoethylphosphonate
Synonyms
Diethyl [2-(indol-3-yl)-2-oxoethyl]phosphonate
CAS Number
850231-86-6
MDL Number
MFCD09839792
PubChem SID
160985707
PubChem CID
11770878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
024789 external link Add to cart Please log in.
Data Source Data ID
PubChem 11770878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.196304  H Acceptors
H Donor LogD (pH = 5.5) 1.9415796 
LogD (pH = 7.4) 1.9415789  Log P 1.9415796 
Molar Refractivity 76.9994 cm3 Polarizability 31.304272 Å3
Polar Surface Area 68.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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