1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one

C13H12FNO — CID 53415736

IUPAC1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H12FNO/c1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12/h3-7,15H,1-2H3
InChIKeyPFCBSBGEYAPQBL-UHFFFAOYSA-N
MW217.24 g/mol
LogP3.46
Rot. Bonds2

About 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one

1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one (PubChem CID 53415736) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
PubChem CID53415736
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C13H12FNO/c1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12/h3-7,15H,1-2H3
InChIKeyPFCBSBGEYAPQBL-UHFFFAOYSA-N
XLogP3.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
CID 77054977
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
ethyl 3-(3-methylbut-2-enoyl)-1H-indole-5-carboxylate
CID 170857381
2-chloro-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 931809
(5-fluoro-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 24824341
1-[4-(5-fluoro-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 113205617
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-chloro-1H-indol-3-yl)-4-hydroxybut-3-en-2-one;1-(5-chloro-1H-indol-3-yl)-3-methylbut-2-en-1-one;(E)-4-(5-chloro-1H-indol-3-yl)-2-methyl-4-oxobut-2-enoic acid
CID 158885005
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 82493978

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one (CID 53415736) is 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one?
The InChIKey is PFCBSBGEYAPQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-8(2)5-13(16)11-7-15-12-4-3-9(14)6-10(11)12/h3-7,15H,1-2H3.
What are the key properties of 1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one?
1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one has a molecular weight of 217.24 g/mol, XLogP of 3.46, 2 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)-3-methylbut-2-en-1-one is sourced from PubChem (CID 53415736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).