3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile

C14H13F3N2O — CID 102338706

IUPAC3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile
SMILESCN1C(=O)C(C)(CCC#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3N2O/c1-13(6-3-7-18)10-8-9(14(15,16)17)4-5-11(10)19(2)12(13)20/h4-5,8H,3,6H2,1-2H3
InChIKeyWAWGHEGLAJEMFS-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.24
Rot. Bonds2

About 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile

3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile (PubChem CID 102338706) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile
PubChem CID102338706
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile
SMILESCN1C(=O)C(C)(CCC#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F3N2O/c1-13(6-3-7-18)10-8-9(14(15,16)17)4-5-11(10)19(2)12(13)20/h4-5,8H,3,6H2,1-2H3
InChIKeyWAWGHEGLAJEMFS-UHFFFAOYSA-N
XLogP3.24
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile?
The IUPAC name of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile (CID 102338706) is 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile.
What is the SMILES notation for 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile?
The canonical SMILES for 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile is CN1C(=O)C(C)(CCC#N)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile?
The InChIKey is WAWGHEGLAJEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-13(6-3-7-18)10-8-9(14(15,16)17)4-5-11(10)19(2)12(13)20/h4-5,8H,3,6H2,1-2H3.
What are the key properties of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile?
3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile has a molecular weight of 282.26 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile is sourced from PubChem (CID 102338706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).