tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate

C22H24FNO4S — CID 167337641

IUPACtert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate
SMILESCOC(=O)CCCc1scc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)c1F
InChIInChI=1S/C22H24FNO4S/c1-22(2,3)28-21(26)24-12-15(14-8-5-6-9-17(14)24)16-13-29-18(20(16)23)10-7-11-19(25)27-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyJGHXPEORSNQBHK-UHFFFAOYSA-N
MW417.50 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate

tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate (PubChem CID 167337641) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate
PubChem CID167337641
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Nametert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate
SMILESCOC(=O)CCCc1scc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)c1F
InChIInChI=1S/C22H24FNO4S/c1-22(2,3)28-21(26)24-12-15(14-8-5-6-9-17(14)24)16-13-29-18(20(16)23)10-7-11-19(25)27-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3
InChIKeyJGHXPEORSNQBHK-UHFFFAOYSA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanedioate
CID 102052220
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
methyl 4-(1-hydroxyindol-3-yl)butanoate
CID 10900530
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
methyl 4-(1-trimethylsilylindol-3-yl)butanoate
CID 608683
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate (CID 167337641) is tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate is COC(=O)CCCc1scc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)c1F.
What is the InChIKey of tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate?
The InChIKey is JGHXPEORSNQBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-22(2,3)28-21(26)24-12-15(14-8-5-6-9-17(14)24)16-13-29-18(20(16)23)10-7-11-19(25)27-4/h5-6,8-9,12-13H,7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate?
tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-fluoro-5-(4-methoxy-4-oxobutyl)thiophen-3-yl]indole-1-carboxylate is sourced from PubChem (CID 167337641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).