1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

C17H15FN2OS — CID 58217438

IUPAC1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESC/C=C/Cn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21
InChIInChI=1S/C17H15FN2OS/c1-2-3-7-20-11-14(13-5-4-12(18)9-15(13)20)16(21)10-17-19-6-8-22-17/h2-6,8-9,11H,7,10H2,1H3/b3-2+
InChIKeyOALPGMGJJCHNIS-NSCUHMNNSA-N
MW314.39 g/mol
LogP4.24
Rot. Bonds5

About 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone

1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 58217438) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID58217438
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
SMILESC/C=C/Cn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21
InChIInChI=1S/C17H15FN2OS/c1-2-3-7-20-11-14(13-5-4-12(18)9-15(13)20)16(21)10-17-19-6-8-22-17/h2-6,8-9,11H,7,10H2,1H3/b3-2+
InChIKeyOALPGMGJJCHNIS-NSCUHMNNSA-N
XLogP4.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.24
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
Indothiazinone
CID 69252541
1-Methyl-3-(2-thiazolyl)-1H-indole
CID 11275932
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methylthiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506353
piperazine, 1-[2-(4-fluoro-1H-indol-3-yl)-1,2-dioxoethyl]-4-(4-thiazolylcarbonyl)-
CID 506354
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
US10266491, Example 157
CID 130362402

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone (CID 58217438) is 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is C/C=C/Cn1cc(C(=O)Cc2nccs2)c2ccc(F)cc21.
What is the InChIKey of 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is OALPGMGJJCHNIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H15FN2OS/c1-2-3-7-20-11-14(13-5-4-12(18)9-15(13)20)16(21)10-17-19-6-8-22-17/h2-6,8-9,11H,7,10H2,1H3/b3-2+.
What are the key properties of 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone?
1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 314.39 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-but-2-enyl]-6-fluoroindol-3-yl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 58217438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).