General Information of the Compound
Compound ID
CP0397791
Compound Name
2-(5-methoxy-1H-indol-3-yl)-N-prop-2-enylacetamide
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Structure
Formula
C14H16N2O2
Molecular Weight
244.294
Canonical SMILES
COc1ccc2[nH]cc(CC(=O)NCC=C)c2c1
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InChI
InChI=1S/C14H16N2O2/c1-3-6-15-14(17)7-10-9-16-13-5-4-11(18-2)8-12(10)13/h3-5,8-9,16H,1,6-7H2,2H3,(H,15,17)
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InChIKey
BRKWQBQNZRMYKO-UHFFFAOYSA-N
Physicochemical Property
logP
2.0212
Rotatable Bonds
5
Heavy Atom Count
18
Polar Areas
54.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 86273229
ChEMBL ID
CHEMBL3580909
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: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 525 nM
   TI
   LI
   LO
   TS
2
Ki = 17 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 132 nM
   TI
   LI
   LO
   TS
2
Ki = 4.9 nM
   TI
   LI
   LO
   TS