1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone

C20H16BrF3N4O — CID 154878283

IUPAC1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cn(Cc4cc(Br)ccc4C(F)(F)F)nn3)ccc21
InChIInChI=1S/C20H16BrF3N4O/c1-12(29)28-7-6-14-8-13(2-5-19(14)28)18-11-27(26-25-18)10-15-9-16(21)3-4-17(15)20(22,23)24/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyPJORFTQFBLLWCS-UHFFFAOYSA-N
MW465.27 g/mol
LogP4.68
Rot. Bonds3

About 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone

1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone (PubChem CID 154878283) has the molecular formula C20H16BrF3N4O and a molecular weight of 465.27 g/mol. Its IUPAC name is 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
PubChem CID154878283
Molecular FormulaC20H16BrF3N4O
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC Name1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(-c3cn(Cc4cc(Br)ccc4C(F)(F)F)nn3)ccc21
InChIInChI=1S/C20H16BrF3N4O/c1-12(29)28-7-6-14-8-13(2-5-19(14)28)18-11-27(26-25-18)10-15-9-16(21)3-4-17(15)20(22,23)24/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyPJORFTQFBLLWCS-UHFFFAOYSA-N
XLogP4.68
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone (CID 154878283) is 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(-c3cn(Cc4cc(Br)ccc4C(F)(F)F)nn3)ccc21.
What is the InChIKey of 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is PJORFTQFBLLWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O/c1-12(29)28-7-6-14-8-13(2-5-19(14)28)18-11-27(26-25-18)10-15-9-16(21)3-4-17(15)20(22,23)24/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone?
1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 465.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[[5-bromo-2-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 154878283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).