1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one

C13H14FNO — CID 53415729

IUPAC1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H14FNO/c1-13(2,3)12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3
InChIKeyCRXGKHLOLTVQSY-UHFFFAOYSA-N
MW219.26 g/mol
LogP3.54
Rot. Bonds1

About 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one

1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one (PubChem CID 53415729) has the molecular formula C13H14FNO and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
PubChem CID53415729
Molecular FormulaC13H14FNO
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H14FNO/c1-13(2,3)12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3
InChIKeyCRXGKHLOLTVQSY-UHFFFAOYSA-N
XLogP3.54
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
2-chloro-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 931809
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
(5-fluoro-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 24824341
1-(5-fluoro-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 63841273
5-fluoro-N,N-di(propan-2-yl)-1H-indole-3-carboxamide
CID 91755802
4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
CID 77054977
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 82493978
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one (CID 53415729) is 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
The InChIKey is CRXGKHLOLTVQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO/c1-13(2,3)12(16)10-7-15-11-5-4-8(14)6-9(10)11/h4-7,15H,1-3H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one?
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one has a molecular weight of 219.26 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53415729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).