2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one

C14H13BrF3NO2 — CID 82258686

IUPAC2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
SMILESCC(Br)C(=O)c1ccc2c(c1)CC(C)N2C(=O)C(F)(F)F
InChIInChI=1S/C14H13BrF3NO2/c1-7-5-10-6-9(12(20)8(2)15)3-4-11(10)19(7)13(21)14(16,17)18/h3-4,6-8H,5H2,1-2H3
InChIKeyMSJIYVGWHCUZAN-UHFFFAOYSA-N
MW364.16 g/mol
LogP3.49
Rot. Bonds2

About 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one

2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one (PubChem CID 82258686) has the molecular formula C14H13BrF3NO2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
PubChem CID82258686
Molecular FormulaC14H13BrF3NO2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
SMILESCC(Br)C(=O)c1ccc2c(c1)CC(C)N2C(=O)C(F)(F)F
InChIInChI=1S/C14H13BrF3NO2/c1-7-5-10-6-9(12(20)8(2)15)3-4-11(10)19(7)13(21)14(16,17)18/h3-4,6-8H,5H2,1-2H3
InChIKeyMSJIYVGWHCUZAN-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82258673
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056
2-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-3-(methylamino)-4-oxobutanoic acid
CID 82322881
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582
3-[[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]sulfonyl]-5-phenyl-1H-imidazol-2-one
CID 142627111
5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one (CID 82258686) is 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one is CC(Br)C(=O)c1ccc2c(c1)CC(C)N2C(=O)C(F)(F)F.
What is the InChIKey of 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one?
The InChIKey is MSJIYVGWHCUZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO2/c1-7-5-10-6-9(12(20)8(2)15)3-4-11(10)19(7)13(21)14(16,17)18/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one?
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one has a molecular weight of 364.16 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one is sourced from PubChem (CID 82258686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).