N-(3-(DIMETHYLAMINO)PROPYL)-3-(1H-INDOL-3-YL)PROPANAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key VKIMLAHOIKRMBK-UHFFFAOYSA-N
Smiles CN(C)CCCNC(=O)CCc1c[nH]c2ccccc12
InChI
InChI=1S/C16H23N3O/c1-19(2)11-5-10-17-16(20)9-8-13-12-18-15-7-4-3-6-14(13)15/h3-4,6-7,12,18H,5,8-11H2,1-2H3,(H,17,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23N3O
Molecular Weight 273.37
AlogP 2.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 48.13
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 27-102

Cross References

Resources Reference
ChEMBL CHEMBL2260856
PubChem 43397875
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