General Information of the Compound
Compound ID
CP0454912
Compound Name
6-Bromo-1-[2-(4-isobutyl-[1,4]diazepan-1-yl)-ethyl]-1H-indole
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Structure
Formula
C19H28BrN3
Molecular Weight
378.358
Canonical SMILES
CC(C)CN1CCCN(CCn2ccc3ccc(Br)cc23)CC1
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InChI
InChI=1S/C19H28BrN3/c1-16(2)15-22-8-3-7-21(10-11-22)12-13-23-9-6-17-4-5-18(20)14-19(17)23/h4-6,9,14,16H,3,7-8,10-13,15H2,1-2H3
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InChIKey
POBUDYYXFDGRFB-UHFFFAOYSA-N
Physicochemical Property
logP
4.0675
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
11.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 44461069
ChEMBL ID
CHEMBL81488
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 = 37 nM
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