5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one

C11H9BrF3NO — CID 102339887

IUPAC5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
SMILESCN1C(=O)C(CC(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C11H9BrF3NO/c1-16-9-3-2-6(12)4-7(9)8(10(16)17)5-11(13,14)15/h2-4,8H,5H2,1H3
InChIKeyDYBQEDYEWXGVHC-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.46
Rot. Bonds1

About 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one

5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one (PubChem CID 102339887) has the molecular formula C11H9BrF3NO and a molecular weight of 308.10 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
PubChem CID102339887
Molecular FormulaC11H9BrF3NO
Molecular Weight308.10 g/mol
Exact Mass306.98
IUPAC Name5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one
SMILESCN1C(=O)C(CC(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C11H9BrF3NO/c1-16-9-3-2-6(12)4-7(9)8(10(16)17)5-11(13,14)15/h2-4,8H,5H2,1H3
InChIKeyDYBQEDYEWXGVHC-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one?
The IUPAC name of 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one (CID 102339887) is 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one is CN1C(=O)C(CC(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one?
The InChIKey is DYBQEDYEWXGVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO/c1-16-9-3-2-6(12)4-7(9)8(10(16)17)5-11(13,14)15/h2-4,8H,5H2,1H3.
What are the key properties of 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one?
5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one has a molecular weight of 308.10 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-(2,2,2-trifluoroethyl)-3H-indol-2-one is sourced from PubChem (CID 102339887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).