ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate

C27H28F2N2O3Si — CID 155933227

IUPACethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(F)F)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12
InChIInChI=1S/C27H28F2N2O3Si/c1-5-33-25(32)24-22-17-16-19(18-23(22)31(30-24)26(28)29)34-35(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26H,5H2,1-4H3
InChIKeyBZIOQWYFXOWAHX-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.55
Rot. Bonds7

About ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate

ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate (PubChem CID 155933227) has the molecular formula C27H28F2N2O3Si and a molecular weight of 494.61 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate
PubChem CID155933227
Molecular FormulaC27H28F2N2O3Si
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C(F)F)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12
InChIInChI=1S/C27H28F2N2O3Si/c1-5-33-25(32)24-22-17-16-19(18-23(22)31(30-24)26(28)29)34-35(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26H,5H2,1-4H3
InChIKeyBZIOQWYFXOWAHX-UHFFFAOYSA-N
XLogP5.55
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate?
The IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate (CID 155933227) is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate is CCOC(=O)c1nn(C(F)F)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12.
What is the InChIKey of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate?
The InChIKey is BZIOQWYFXOWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O3Si/c1-5-33-25(32)24-22-17-16-19(18-23(22)31(30-24)26(28)29)34-35(27(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-18,26H,5H2,1-4H3.
What are the key properties of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate?
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate is sourced from PubChem (CID 155933227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).