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

C22H20F3N3O3 — CID 59437231

IUPACpropan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCC(C)OC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21
InChIInChI=1S/C22H20F3N3O3/c1-13(2)31-20(29)28-18-9-8-15(10-14(18)11-26-28)21(30,22(23,24)25)17-12-27(3)19-7-5-4-6-16(17)19/h4-13,30H,1-3H3
InChIKeyNNLLWZIYSGUABG-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.72
Rot. Bonds3

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

propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (PubChem CID 59437231) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
PubChem CID59437231
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Namepropan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate
SMILESCC(C)OC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21
InChIInChI=1S/C22H20F3N3O3/c1-13(2)31-20(29)28-18-9-8-15(10-14(18)11-26-28)21(30,22(23,24)25)17-12-27(3)19-7-5-4-6-16(17)19/h4-13,30H,1-3H3
InChIKeyNNLLWZIYSGUABG-UHFFFAOYSA-N
XLogP4.72
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The IUPAC name of propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate (CID 59437231) is propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The canonical SMILES for propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is CC(C)OC(=O)n1ncc2cc(C(O)(c3cn(C)c4ccccc34)C(F)(F)F)ccc21.
What is the InChIKey of propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
The InChIKey is NNLLWZIYSGUABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-13(2)31-20(29)28-18-9-8-15(10-14(18)11-26-28)21(30,22(23,24)25)17-12-27(3)19-7-5-4-6-16(17)19/h4-13,30H,1-3H3.
What are the key properties of propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate?
propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[2,2,2-trifluoro-1-hydroxy-1-(1-methylindol-3-yl)ethyl]indazole-1-carboxylate is sourced from PubChem (CID 59437231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).