2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane

C21H22FN3O3Si — CID 68672353

IUPAC2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22FN3O3Si/c1-29(2,3)12-11-28-15-24-21-10-8-18(25(26)27)14-19(21)20(23-24)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15H2,1-3H3
InChIKeyYUWFLLOSQQLIAQ-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.80
Rot. Bonds6

About 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 68672353) has the molecular formula C21H22FN3O3Si and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID68672353
Molecular FormulaC21H22FN3O3Si
Molecular Weight411.51 g/mol
Exact Mass411.14
IUPAC Name2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H22FN3O3Si/c1-29(2,3)12-11-28-15-24-21-10-8-18(25(26)27)14-19(21)20(23-24)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15H2,1-3H3
InChIKeyYUWFLLOSQQLIAQ-UHFFFAOYSA-N
XLogP4.80
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane (CID 68672353) is 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YUWFLLOSQQLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3Si/c1-29(2,3)12-11-28-15-24-21-10-8-18(25(26)27)14-19(21)20(23-24)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15H2,1-3H3.
What are the key properties of 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 411.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-fluorophenyl)ethynyl]-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 68672353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).