tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate

C17H18F3NO5 — CID 86574420

IUPACtert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate
SMILESCOC(=O)C(O)(c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H18F3NO5/c1-15(2,3)26-14(23)21-9-11(10-7-5-6-8-12(10)21)16(24,13(22)25-4)17(18,19)20/h5-9,24H,1-4H3
InChIKeyMUXPKFWOIQZTEJ-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate

tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate (PubChem CID 86574420) has the molecular formula C17H18F3NO5 and a molecular weight of 373.33 g/mol. Its IUPAC name is tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate
PubChem CID86574420
Molecular FormulaC17H18F3NO5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Nametert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate
SMILESCOC(=O)C(O)(c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C17H18F3NO5/c1-15(2,3)26-14(23)21-9-11(10-7-5-6-8-12(10)21)16(24,13(22)25-4)17(18,19)20/h5-9,24H,1-4H3
InChIKeyMUXPKFWOIQZTEJ-UHFFFAOYSA-N
XLogP3.35
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate (CID 86574420) is tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate is COC(=O)C(O)(c1cn(C(=O)OC(C)(C)C)c2ccccc12)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate?
The InChIKey is MUXPKFWOIQZTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO5/c1-15(2,3)26-14(23)21-9-11(10-7-5-6-8-12(10)21)16(24,13(22)25-4)17(18,19)20/h5-9,24H,1-4H3.
What are the key properties of tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate?
tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate has a molecular weight of 373.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)indole-1-carboxylate is sourced from PubChem (CID 86574420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).