2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

C25H26BrF2N3O3Si — CID 168728026

IUPAC2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(OC3CCc4c3cc(F)c(Br)c4F)ccc21
InChIInChI=1S/C25H26BrF2N3O3Si/c1-35(2,3)9-8-32-14-31-20-6-4-15(10-18(20)25(30-31)22-12-29-13-33-22)34-21-7-5-16-17(21)11-19(27)23(26)24(16)28/h4,6,10-13,21H,5,7-9,14H2,1-3H3
InChIKeyXLHGRNGCOXUMOE-UHFFFAOYSA-N
MW562.49 g/mol
LogP7.11
Rot. Bonds8

About 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 168728026) has the molecular formula C25H26BrF2N3O3Si and a molecular weight of 562.49 g/mol. Its IUPAC name is 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID168728026
Molecular FormulaC25H26BrF2N3O3Si
Molecular Weight562.49 g/mol
Exact Mass561.09
IUPAC Name2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(OC3CCc4c3cc(F)c(Br)c4F)ccc21
InChIInChI=1S/C25H26BrF2N3O3Si/c1-35(2,3)9-8-32-14-31-20-6-4-15(10-18(20)25(30-31)22-12-29-13-33-22)34-21-7-5-16-17(21)11-19(27)23(26)24(16)28/h4,6,10-13,21H,5,7-9,14H2,1-3H3
InChIKeyXLHGRNGCOXUMOE-UHFFFAOYSA-N
XLogP7.11
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 168728026) is 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(-c2cnco2)c2cc(OC3CCc4c3cc(F)c(Br)c4F)ccc21.
What is the InChIKey of 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XLHGRNGCOXUMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N3O3Si/c1-35(2,3)9-8-32-14-31-20-6-4-15(10-18(20)25(30-31)22-12-29-13-33-22)34-21-7-5-16-17(21)11-19(27)23(26)24(16)28/h4,6,10-13,21H,5,7-9,14H2,1-3H3.
What are the key properties of 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 562.49 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-bromo-4,6-difluoro-2,3-dihydro-1H-inden-1-yl)oxy]-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 168728026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).