General Information of the Compound
Compound ID
CP0488408
Compound Name
3-[2-[cyclopropylmethyl(methyl)amino]ethyl]-1-methylindol-4-ol
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Formula
C16H22N2O
Molecular Weight
258.365
Canonical SMILES
CN(CCc1cn(C)c2cccc(O)c12)CC1CC1
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InChI
InChI=1S/C16H22N2O/c1-17(10-12-6-7-12)9-8-13-11-18(2)14-4-3-5-15(19)16(13)14/h3-5,11-12,19H,6-10H2,1-2H3
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InChIKey
IYMBLNQNUYVRJF-UHFFFAOYSA-N
Physicochemical Property
logP
2.7682
Rotatable Bonds
5
Heavy Atom Count
19
Polar Areas
28.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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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ChEMBL ID
CHEMBL5081637
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 140 nM
   TI
   LI
   LO
   TS
Protein ID: PT01019, 5-hydroxytryptamine receptor 2B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 0.245 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 14.9 nM
   TI
   LI
   LO
   TS