methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate

C15H10F9NO5 — CID 4034737

IUPACmethyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C15H10F9NO5/c1-30-9(26)5-25-8-3-2-6(12(29,14(19,20)21)15(22,23)24)4-7(8)11(28,10(25)27)13(16,17)18/h2-4,28-29H,5H2,1H3
InChIKeyZWKWVMXPEMBEBR-UHFFFAOYSA-N
MW455.23 g/mol
LogP2.27
Rot. Bonds3

About methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate

methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate (PubChem CID 4034737) has the molecular formula C15H10F9NO5 and a molecular weight of 455.23 g/mol. Its IUPAC name is methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
PubChem CID4034737
Molecular FormulaC15H10F9NO5
Molecular Weight455.23 g/mol
Exact Mass455.04
IUPAC Namemethyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(O)(C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C15H10F9NO5/c1-30-9(26)5-25-8-3-2-6(12(29,14(19,20)21)15(22,23)24)4-7(8)11(28,10(25)27)13(16,17)18/h2-4,28-29H,5H2,1H3
InChIKeyZWKWVMXPEMBEBR-UHFFFAOYSA-N
XLogP2.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The IUPAC name of methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate (CID 4034737) is methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate is COC(=O)CN1C(=O)C(O)(C(F)(F)F)c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
The InChIKey is ZWKWVMXPEMBEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F9NO5/c1-30-9(26)5-25-8-3-2-6(12(29,14(19,20)21)15(22,23)24)4-7(8)11(28,10(25)27)13(16,17)18/h2-4,28-29H,5H2,1H3.
What are the key properties of methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate?
methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate has a molecular weight of 455.23 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-1-yl]acetate is sourced from PubChem (CID 4034737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).