2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one

C13H15BrFNO — CID 103494351

IUPAC2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCc2ccc(F)cc21
InChIInChI=1S/C13H15BrFNO/c1-8(2)12(14)13(17)16-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyCJUSNOUOQLAFKE-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.13
Rot. Bonds2

About 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one

2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one (PubChem CID 103494351) has the molecular formula C13H15BrFNO and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
PubChem CID103494351
Molecular FormulaC13H15BrFNO
Molecular Weight300.17 g/mol
Exact Mass299.03
IUPAC Name2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCc2ccc(F)cc21
InChIInChI=1S/C13H15BrFNO/c1-8(2)12(14)13(17)16-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyCJUSNOUOQLAFKE-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)propan-1-one
CID 103796136
(2S)-2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119310117
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)butan-1-one
CID 103796148
2-(aminomethyl)-1-(6-fluoro-2,3-dihydroindol-1-yl)-4-methylpentan-1-one
CID 103810185
1-(6-fluoro-2,3-dihydroindol-1-yl)-3,4,4-trimethylpentan-1-one
CID 86901344
2-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 103499852
2-(6-fluoro-2,3-dihydroindole-1-carbonyl)-N'-hydroxybutanimidamide
CID 103501035
(5-bromofuran-2-yl)-(6-fluoro-2,3-dihydroindol-1-yl)methanone
CID 113228436
3-[(6-fluoro-2,3-dihydroindole-1-carbonyl)amino]-2-methylbutanoic acid
CID 103499843
1-(6-fluoro-2,3-dihydroindol-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107037118
2-amino-1-(6-fluoro-2,3-dihydroindol-1-yl)ethanone
CID 103796139
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one (CID 103494351) is 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCc2ccc(F)cc21.
What is the InChIKey of 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
The InChIKey is CJUSNOUOQLAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO/c1-8(2)12(14)13(17)16-6-5-9-3-4-10(15)7-11(9)16/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one?
2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one has a molecular weight of 300.17 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbutan-1-one is sourced from PubChem (CID 103494351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).