General Information of the Compound
Compound ID
CP0275188
Compound Name
1-propanoyl-2,3-dihydro-1H-indole-2,3-dione
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Synonyms
1-Propionyl-1H-indole-2,3-dione
1-Propionyl-1H-indole-2,3-dione #
1-propanoyl-2,3-dihydro-1H-indole-2,3-dione
1-propanoylindole-2,3-dione
1-propionyl-1H-indole-2,3-dione
17529-69-0
1H-Indole-2,3-dione, 1-(1-oxopropyl)-
1H-Isoindole-2,3(2H)-dione, 1-propionyl-
AC1LBV75
AKOS001849000
ALBB-029917
BDBM22789
CCG-139392
CHEMBL386000
EU-0084456
IHNYAHBLLCMRCD-UHFFFAOYSA-N
Isatin-based compound, 9
MCULE-1099895518
MolPort-002-488-122
Propionylisatin
SR-01000512691
ZINC3086180
ZX-AN080727
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Structure
Formula
C11H9NO3
Molecular Weight
203.197
Canonical SMILES
CCC(=O)N1C(=O)C(=O)c2ccccc12
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InChI
InChI=1S/C11H9NO3/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(12)15/h3-6H,2H2,1H3
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InChIKey
IHNYAHBLLCMRCD-UHFFFAOYSA-N
Physicochemical Property
logP
1.1525
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
54.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 589576
ChEMBL ID
CHEMBL386000
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 17500 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-propionyl-1H-indole-2,3-dione )
Drug Name 1-propionyl-1H-indole-2,3-dione
Target(s)
Liver carboxylesterase (CES1)
Inhibitor