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50517-09-4 molecular structure
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1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-acetamidopropanedioate

ChemBase ID: 167326
Molecular Formular: C18H21ClN2O5
Molecular Mass: 380.82274
Monoisotopic Mass: 380.11389946
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(c[nH]2)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)Cl
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)(Cc1c[nH]c2c1ccc(c2)Cl)NC(=O)C
InChI:
InChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-8-13(19)6-7-14(12)15/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22)
InChIKey:
VQQVCBKVPRYUNV-UHFFFAOYSA-N

Cite this record

CBID:167326 http://www.chembase.cn/molecule-167326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-acetamidopropanedioate
IUPAC Traditional name
1,3-diethyl 2-[(6-chloro-1H-indol-3-yl)methyl]-2-acetamidopropanedioate
Synonyms
2-(Acetylamino)-2-[(6-chloro-1H-indol-3-yl)methyl]propanedioic Acid 1,3-Diethyl Ester
Diethyl (6-Chloro-2-indolylmethyl)acetamidomalonate
CAS Number
50517-09-4
PubChem SID
162261459
PubChem CID
29978372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D444035 external link Add to cart
PubChem 29978372 external link
Data Source Data ID Price
TRC
D444035 external link Add to cart Please log in.
Data Source Data ID
PubChem 29978372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.943223  H Acceptors
H Donor LogD (pH = 5.5) 2.4629905 
LogD (pH = 7.4) 2.4628818  Log P 2.462992 
Molar Refractivity 95.6863 cm3 Polarizability 38.591846 Å3
Polar Surface Area 97.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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