General Information of the Compound
Compound ID
CP0415638
Compound Name
N-[2-[5-(3-phenylpropoxy)-1H-indol-3-yl]ethyl]acetamide
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Structure
Formula
C21H24N2O2
Molecular Weight
336.435
Canonical SMILES
CC(=O)NCCc1c[nH]c2ccc(OCCCc3ccccc3)cc12
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InChI
InChI=1S/C21H24N2O2/c1-16(24)22-12-11-18-15-23-21-10-9-19(14-20(18)21)25-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,23H,5,8,11-13H2,1H3,(H,22,24)
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InChIKey
NWHYEFMMIIPWTL-UHFFFAOYSA-N
Physicochemical Property
logP
3.8581
Rotatable Bonds
8
Heavy Atom Count
25
Polar Areas
54.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 56653120
SID: 134430486
ChEMBL ID
CHEMBL3260985
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)  1
1
Ki = 3.9 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)  1
1
Ki = 49 nM
   TI
   LI
   LO
   TS