tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate

C19H20F3N3O5 — CID 171517958

IUPACtert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(OC(F)(F)F)c(OCc3ccon3)cc2[nH]1
InChIInChI=1S/C19H20F3N3O5/c1-18(2,3)30-17(26)23-9-13-6-11-7-16(29-19(20,21)22)15(8-14(11)24-13)27-10-12-4-5-28-25-12/h4-8,24H,9-10H2,1-3H3,(H,23,26)
InChIKeyAUIPPCVHRHLYCS-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate

tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate (PubChem CID 171517958) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate
PubChem CID171517958
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Nametert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(OC(F)(F)F)c(OCc3ccon3)cc2[nH]1
InChIInChI=1S/C19H20F3N3O5/c1-18(2,3)30-17(26)23-9-13-6-11-7-16(29-19(20,21)22)15(8-14(11)24-13)27-10-12-4-5-28-25-12/h4-8,24H,9-10H2,1-3H3,(H,23,26)
InChIKeyAUIPPCVHRHLYCS-UHFFFAOYSA-N
XLogP4.66
TPSA98.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate (CID 171517958) is tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(OC(F)(F)F)c(OCc3ccon3)cc2[nH]1.
What is the InChIKey of tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate?
The InChIKey is AUIPPCVHRHLYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-18(2,3)30-17(26)23-9-13-6-11-7-16(29-19(20,21)22)15(8-14(11)24-13)27-10-12-4-5-28-25-12/h4-8,24H,9-10H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate?
tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate has a molecular weight of 427.38 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(1,2-oxazol-3-ylmethoxy)-5-(trifluoromethoxy)-1H-indol-2-yl]methyl]carbamate is sourced from PubChem (CID 171517958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).