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

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

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Related Compounds

1-[5-[1-[[3-[(dimethylamino)methyl]phenyl]methyl]triazol-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 166314774
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-2-one
CID 82540699
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
2-[2-(1-acetyl-2,3-dihydroindol-5-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 52900337
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-4-phenyltriazole-1-carboxamide
CID 138484840
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
methane;1-(5-methyl-2,3-dihydroindol-1-yl)ethanone
CID 159834618
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-methylbenzamide
CID 53109968
1-acetyl-N-(4-bromo-2-chlorophenyl)-2,3-dihydroindole-5-sulfonamide
CID 26488025
1-(5-sulfinato-2,3-dihydroindol-1-yl)ethanone;zinc
CID 145441295
1-(3,8-dibromo-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 71513548

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).