1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

C18H17FN2OS — CID 58217526

IUPAC1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCC(C)=CCn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21
InChIInChI=1S/C18H17FN2OS/c1-12(2)5-7-21-11-15(14-4-3-13(19)9-16(14)21)17(22)10-18-20-6-8-23-18/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyKOHXGLHKOZLLQV-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.63
Rot. Bonds5

About 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 58217526) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID58217526
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCC(C)=CCn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21
InChIInChI=1S/C18H17FN2OS/c1-12(2)5-7-21-11-15(14-4-3-13(19)9-16(14)21)17(22)10-18-20-6-8-23-18/h3-6,8-9,11H,7,10H2,1-2H3
InChIKeyKOHXGLHKOZLLQV-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiazol-2-yl-1H-indol-3-yl)ethane-1,2-dione
CID 507810
(1-(4-(Methylthio)butyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11501072
Indothiazinone
CID 69252541
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methyl-1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 168268899
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
1-(2-methyl-1H-indol-3-yl)-2-(pyridin-2-ylsulfanyl)ethanone
CID 753522
(2,2,3,3-Ttetramethylcyclopropyl)(1-(2-(thiophen-3-yl)ethyl)-1H-indol-3-yl)methanone
CID 11610001
(1-(2-(4-Methylthiazol-5-yl)ethyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11660635
(2,2,3,3-Tetramethylcyclopropyl)(1-(2-(thiophen-2-yl)ethyl)-1H-indol-3-yl)methanone
CID 11688907
(2-Methyl-1-propylindol-3-yl)-(6-propylthieno[2,3-b]pyrrol-5-yl)methanone
CID 53357396
ITE-CONHMe
CID 118656024
5-[1-[2,6-Bis(methylsulfanyl)-4-pyridinyl]ethenyl]-1-methylindole-3-carbaldehyde
CID 162652396

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 58217526) is 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is CC(C)=CCn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21.
What is the InChIKey of 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is KOHXGLHKOZLLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-12(2)5-7-21-11-15(14-4-3-13(19)9-16(14)21)17(22)10-18-20-6-8-23-18/h3-6,8-9,11H,7,10H2,1-2H3.
What are the key properties of 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 328.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-1-(3-methylbut-2-enyl)indol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58217526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).