General Information of the Compound
Compound ID
CP0501170
Compound Name
N-[2-(2-iodo-5-methoxy-6-nitro-1H-indol-3-yl)ethyl]acetamide
    Show/Hide
Structure
Formula
C13H14IN3O4
Molecular Weight
403.176
Canonical SMILES
COc1cc2c(CCNC(C)=O)c(I)[nH]c2cc1[N+]([O-])=O
    Show/Hide
InChI
InChI=1S/C13H14IN3O4/c1-7(18)15-4-3-8-9-5-12(21-2)11(17(19)20)6-10(9)16-13(8)14/h5-6,16H,3-4H2,1-2H3,(H,15,18)
    Show/Hide
InChIKey
XDXQGYQOFIFBMS-UHFFFAOYSA-N
Physicochemical Property
logP
2.3679
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
97.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
21

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 11079938
SID: 16149584
ChEMBL ID
CHEMBL52755
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 0.17 nM
   TI
   LI
   LO
   TS