tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate

C21H23F2NO4 — CID 167219295

IUPACtert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
SMILESCCC(F)(F)C(O)c1cc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)co1
InChIInChI=1S/C21H23F2NO4/c1-5-21(22,23)18(25)17-10-13(12-27-17)15-11-24(19(26)28-20(2,3)4)16-9-7-6-8-14(15)16/h6-12,18,25H,5H2,1-4H3
InChIKeyLQSDEIHSXCAWHD-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate

tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate (PubChem CID 167219295) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
PubChem CID167219295
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Nametert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate
SMILESCCC(F)(F)C(O)c1cc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)co1
InChIInChI=1S/C21H23F2NO4/c1-5-21(22,23)18(25)17-10-13(12-27-17)15-11-24(19(26)28-20(2,3)4)16-9-7-6-8-14(15)16/h6-12,18,25H,5H2,1-4H3
InChIKeyLQSDEIHSXCAWHD-UHFFFAOYSA-N
XLogP5.76
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[5-(2,2-difluoro-3-oxopropanoyl)furan-3-yl]indole-1-carboxylate
CID 167219665
tert-butyl 3-(3,5-ditert-butylphenyl)indole-1-carboxylate
CID 175951991
tert-butyl 3-(3-phenylphenyl)indole-1-carboxylate
CID 150096513
tert-butyl 3-(1-hydroxypentyl)indole-1-carboxylate
CID 138971903
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
CID 163971727
CID 163971727
tert-butyl 3-(fluoromethylselanyl)indole-1-carboxylate
CID 175842843
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(2-chlorothiophen-3-yl)indole-1-carboxylate
CID 135380466
tert-butyl 3-(2-methyl-1,3-oxazol-5-yl)indole-1-carboxylate
CID 10979418
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
ethyl 3-phenylindole-1-carboxylate
CID 69433290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate (CID 167219295) is tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate is CCC(F)(F)C(O)c1cc(-c2cn(C(=O)OC(C)(C)C)c3ccccc23)co1.
What is the InChIKey of tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate?
The InChIKey is LQSDEIHSXCAWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-5-21(22,23)18(25)17-10-13(12-27-17)15-11-24(19(26)28-20(2,3)4)16-9-7-6-8-14(15)16/h6-12,18,25H,5H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate?
tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2,2-difluoro-1-hydroxybutyl)furan-3-yl]indole-1-carboxylate is sourced from PubChem (CID 167219295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).