ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate

C21H18F3N3O3 — CID 59437319

IUPACethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21
InChIInChI=1S/C21H18F3N3O3/c1-3-30-19(28)27-17-9-8-14(10-13(17)11-25-27)20(29,21(22,23)24)16-12-26(2)18-7-5-4-6-15(16)18/h4-12,29H,3H2,1-2H3
InChIKeyWPOMROQYROKWGS-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.33
Rot. Bonds3

About ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate

ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (PubChem CID 59437319) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
PubChem CID59437319
Molecular FormulaC21H18F3N3O3
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Nameethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCCOC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21
InChIInChI=1S/C21H18F3N3O3/c1-3-30-19(28)27-17-9-8-14(10-13(17)11-25-27)20(29,21(22,23)24)16-12-26(2)18-7-5-4-6-15(16)18/h4-12,29H,3H2,1-2H3
InChIKeyWPOMROQYROKWGS-UHFFFAOYSA-N
XLogP4.33
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The IUPAC name of ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (CID 59437319) is ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.
What is the SMILES notation for ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The canonical SMILES for ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is CCOC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21.
What is the InChIKey of ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The InChIKey is WPOMROQYROKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-3-30-19(28)27-17-9-8-14(10-13(17)11-25-27)20(29,21(22,23)24)16-12-26(2)18-7-5-4-6-15(16)18/h4-12,29H,3H2,1-2H3.
What are the key properties of ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate has a molecular weight of 417.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is sourced from PubChem (CID 59437319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).