General Information of the Compound
Compound ID
CP0062396
Compound Name
5-methoxy-2,3-dihydro-1H-indole-2,3-dione
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Structure
Formula
C9H7NO3
Molecular Weight
177.159
Canonical SMILES
COc1ccc2NC(=O)C(=O)c2c1
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InChI
InChI=1S/C9H7NO3/c1-13-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
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InChIKey
DMHGXMPXHPOXBF-UHFFFAOYSA-N
CAS
39755-95-8
Physicochemical Property
logP
0.83
Rotatable Bonds
1
Heavy Atom Count
13
Polar Areas
55.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 38333
SID: 16044947
ChEMBL ID
CHEMBL222660
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 > 100000 nM
   TI
   LI
   LO
   TS