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41042-21-1 molecular structure
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ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate

ChemBase ID: 236753
Molecular Formular: C12H11NO4
Molecular Mass: 233.22004
Monoisotopic Mass: 233.06880784
SMILES and InChIs

SMILES:
N1(C(=O)C(=O)c2c1cccc2)CC(=O)OCC
Canonical SMILES:
CCOC(=O)CN1c2ccccc2C(=O)C1=O
InChI:
InChI=1S/C12H11NO4/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)12(13)16/h3-6H,2,7H2,1H3
InChIKey:
PTKZJSSZZSMJPS-UHFFFAOYSA-N

Cite this record

CBID:236753 http://www.chembase.cn/molecule-236753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
IUPAC Traditional name
ethyl 2-(2,3-dioxoindol-1-yl)acetate
Synonyms
ethyl (2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetate
CAS Number
41042-21-1
MDL Number
MFCD00224233
PubChem SID
164292663
PubChem CID
38750

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10447 external link Add to cart Please log in.
Data Source Data ID
PubChem 38750 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7962949  LogD (pH = 7.4) 0.7962949 
Log P 0.7962949  Molar Refractivity 59.1932 cm3
Polarizability 22.717888 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
127 - 129°C expand Show data source
Hydrophobicity(logP)
1.156 expand Show data source
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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