General Information of the Compound
Compound ID
CP0856421
Compound Name
N,N-Dimethyl-1-(2-methylphenyl)-1H-indol-3-ethanamine fumarate
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Structure
Formula
C23H26N2O4
Molecular Weight
394.471
Canonical SMILES
Cc1ccccc1-n1cc(CCN(C)C)c2ccccc21.O=C(O)/C=C/C(=O)O
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InChI
InChI=1S/C19H22N2.C4H4O4/c1-15-8-4-6-10-18(15)21-14-16(12-13-20(2)3)17-9-5-7-11-19(17)21;5-3(6)1-2-4(7)8/h4-11,14H,12-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
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InChIKey
YEZFZZMGAJWAHM-WLHGVMLRSA-N
Physicochemical Property
logP
3.75482
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
82.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 76328889
ChEMBL ID
CHEMBL3121414
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 = 283 nM
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