General Information of the Compound
Compound ID
CP0569708
Compound Name
3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
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Structure
Formula
C26H32N4
Molecular Weight
400.57
Canonical SMILES
C(CN1CCN(CCCc2c[nH]c3ccccc23)CC1)Cc1c[nH]c2ccccc12
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InChI
InChI=1S/C26H32N4/c1-3-11-25-23(9-1)21(19-27-25)7-5-13-29-15-17-30(18-16-29)14-6-8-22-20-28-26-12-4-2-10-24(22)26/h1-4,9-12,19-20,27-28H,5-8,13-18H2
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InChIKey
ISMZQGBWFNTHDK-UHFFFAOYSA-N
Physicochemical Property
logP
4.8322
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
38.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
30

"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: 5221957
ChEMBL ID
CHEMBL3092347
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2700 nM
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