General Information of the Compound
Compound ID
CP0156260
Compound Name
1-hexadecyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1-hexadecyl-1H-indole-2,3-dione
1-hexadecylindole-2,3-dione
28035-35-0
AC1MXWVN
AKOS005460820
BDBM22843
C24H37NO2
CHEMBL221512
Isatin-based compound, 63
MCULE-4252873887
MolPort-000-704-286
STK527744
ZINC14979621
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Structure
Formula
C24H37NO2
Molecular Weight
371.565
Canonical SMILES
CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3
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InChIKey
JLUGWHXZCKLPBY-UHFFFAOYSA-N
Physicochemical Property
logP
6.6972
Rotatable Bonds
15
Heavy Atom Count
27
Polar Areas
37.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
27

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3772674
ChEMBL ID
CHEMBL221512
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02186, Liver carboxylesterase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 16 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-hexadecyl-1H-indole-2,3-dione )
Drug Name 1-hexadecyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
 Target Info 
Inhibitor