General Information of the Compound
Compound ID
CP0465719
Compound Name
6-Bromo-1-{2-[4-(2,2-dimethyl-propyl)-[1,4]diazepan-1-yl]-ethyl}-1H-indole
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Structure
Formula
C20H30BrN3
Molecular Weight
392.385
Canonical SMILES
CC(C)(C)CN1CCCN(CCn2ccc3ccc(Br)cc23)CC1
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InChI
InChI=1S/C20H30BrN3/c1-20(2,3)16-23-9-4-8-22(11-12-23)13-14-24-10-7-17-5-6-18(21)15-19(17)24/h5-7,10,15H,4,8-9,11-14,16H2,1-3H3
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InChIKey
RGBARDXJZPJKIT-UHFFFAOYSA-N
Physicochemical Property
logP
4.4576
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
11.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 44461052
ChEMBL ID
CHEMBL83802
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 163 nM
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