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

C16H17F3N2O — CID 132558228

IUPAC3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile
SMILESCN1C(=O)C(C)(CC(C)(C)C#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2O/c1-14(2,9-20)8-15(3)11-7-10(16(17,18)19)5-6-12(11)21(4)13(15)22/h5-7H,8H2,1-4H3
InChIKeyUWCOJILZBQQZAY-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.88
Rot. Bonds2

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

3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 132558228) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile
PubChem CID132558228
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile
SMILESCN1C(=O)C(C)(CC(C)(C)C#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2O/c1-14(2,9-20)8-15(3)11-7-10(16(17,18)19)5-6-12(11)21(4)13(15)22/h5-7H,8H2,1-4H3
InChIKeyUWCOJILZBQQZAY-UHFFFAOYSA-N
XLogP3.88
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.88
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]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile (CID 132558228) is 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile is CN1C(=O)C(C)(CC(C)(C)C#N)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is UWCOJILZBQQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-14(2,9-20)8-15(3)11-7-10(16(17,18)19)5-6-12(11)21(4)13(15)22/h5-7H,8H2,1-4H3.
What are the key properties of 3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile?
3-[1,3-dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 310.32 g/mol, XLogP of 3.88, 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]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 132558228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).