2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane

C30H30FN3OSi — CID 22352512

IUPAC2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3cncc4cccc(F)c34)ccc21
InChIInChI=1S/C30H30FN3OSi/c1-36(2,3)17-16-35-21-34-29-15-13-23(26-20-32-19-24-10-7-11-27(31)30(24)26)18-25(29)28(33-34)14-12-22-8-5-4-6-9-22/h4-15,18-20H,16-17,21H2,1-3H3/b14-12+
InChIKeyLCCLXDLWQGRHMQ-WYMLVPIESA-N
MW495.67 g/mol
LogP7.87
Rot. Bonds8

About 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 22352512) has the molecular formula C30H30FN3OSi and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID22352512
Molecular FormulaC30H30FN3OSi
Molecular Weight495.67 g/mol
Exact Mass495.21
IUPAC Name2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3cncc4cccc(F)c34)ccc21
InChIInChI=1S/C30H30FN3OSi/c1-36(2,3)17-16-35-21-34-29-15-13-23(26-20-32-19-24-10-7-11-27(31)30(24)26)18-25(29)28(33-34)14-12-22-8-5-4-6-9-22/h4-15,18-20H,16-17,21H2,1-3H3/b14-12+
InChIKeyLCCLXDLWQGRHMQ-WYMLVPIESA-N
XLogP7.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.87
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-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 22352512) is 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(/C=C/c2ccccc2)c2cc(-c3cncc4cccc(F)c34)ccc21.
What is the InChIKey of 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LCCLXDLWQGRHMQ-WYMLVPIESA-N. The full InChI is InChI=1S/C30H30FN3OSi/c1-36(2,3)17-16-35-21-34-29-15-13-23(26-20-32-19-24-10-7-11-27(31)30(24)26)18-25(29)28(33-34)14-12-22-8-5-4-6-9-22/h4-15,18-20H,16-17,21H2,1-3H3/b14-12+.
What are the key properties of 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 495.67 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-fluoroisoquinolin-4-yl)-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 22352512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).