2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C20H25BrF3N3OSi — CID 140874595

IUPAC2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCn1cc(-c2cn(COCC[Si](C)(C)C)nc2C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C20H25BrF3N3OSi/c1-5-26-11-16(15-10-14(21)6-7-18(15)26)17-12-27(25-19(17)20(22,23)24)13-28-8-9-29(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyGARBKXAJFFXNTC-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.62
Rot. Bonds7

About 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140874595) has the molecular formula C20H25BrF3N3OSi and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID140874595
Molecular FormulaC20H25BrF3N3OSi
Molecular Weight488.42 g/mol
Exact Mass487.09
IUPAC Name2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCn1cc(-c2cn(COCC[Si](C)(C)C)nc2C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C20H25BrF3N3OSi/c1-5-26-11-16(15-10-14(21)6-7-18(15)26)17-12-27(25-19(17)20(22,23)24)13-28-8-9-29(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3
InChIKeyGARBKXAJFFXNTC-UHFFFAOYSA-N
XLogP6.62
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 140874595) is 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CCn1cc(-c2cn(COCC[Si](C)(C)C)nc2C(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GARBKXAJFFXNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF3N3OSi/c1-5-26-11-16(15-10-14(21)6-7-18(15)26)17-12-27(25-19(17)20(22,23)24)13-28-8-9-29(2,3)4/h6-7,10-12H,5,8-9,13H2,1-4H3.
What are the key properties of 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 488.42 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-bromo-1-ethylindol-3-yl)-3-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140874595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).