3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

C21H24FN3OSi — CID 68672808

IUPAC3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILESC[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc(N)ccc21
InChIInChI=1S/C21H24FN3OSi/c1-27(2,3)12-11-26-15-25-21-10-8-18(23)14-19(21)20(24-25)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15,23H2,1-3H3
InChIKeySGLUWTYADGNREC-UHFFFAOYSA-N
MW381.53 g/mol
LogP4.47
Rot. Bonds5

About 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (PubChem CID 68672808) has the molecular formula C21H24FN3OSi and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
PubChem CID68672808
Molecular FormulaC21H24FN3OSi
Molecular Weight381.53 g/mol
Exact Mass381.17
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILESC[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc(N)ccc21
InChIInChI=1S/C21H24FN3OSi/c1-27(2,3)12-11-26-15-25-21-10-8-18(23)14-19(21)20(24-25)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15,23H2,1-3H3
InChIKeySGLUWTYADGNREC-UHFFFAOYSA-N
XLogP4.47
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (CID 68672808) is 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is C[Si](C)(C)CCOCn1nc(C#Cc2cccc(F)c2)c2cc(N)ccc21.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The InChIKey is SGLUWTYADGNREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3OSi/c1-27(2,3)12-11-26-15-25-21-10-8-18(23)14-19(21)20(24-25)9-7-16-5-4-6-17(22)13-16/h4-6,8,10,13-14H,11-12,15,23H2,1-3H3.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine has a molecular weight of 381.53 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is sourced from PubChem (CID 68672808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).