tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate

C17H21F2NO4 — CID 155462184

IUPACtert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCOC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2cc(F)c(F)cc21
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-9-17(4,8-14(21)23-5)10-6-11(18)12(19)7-13(10)20/h6-7H,8-9H2,1-5H3
InChIKeyYUEBLVAMYJHKGE-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate

tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 155462184) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
PubChem CID155462184
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCOC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2cc(F)c(F)cc21
InChIInChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-9-17(4,8-14(21)23-5)10-6-11(18)12(19)7-13(10)20/h6-7H,8-9H2,1-5H3
InChIKeyYUEBLVAMYJHKGE-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate (CID 155462184) is tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate is COC(=O)CC1(C)CN(C(=O)OC(C)(C)C)c2cc(F)c(F)cc21.
What is the InChIKey of tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
The InChIKey is YUEBLVAMYJHKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-16(2,3)24-15(22)20-9-17(4,8-14(21)23-5)10-6-11(18)12(19)7-13(10)20/h6-7H,8-9H2,1-5H3.
What are the key properties of tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate?
tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 341.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-difluoro-3-(2-methoxy-2-oxoethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 155462184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).