2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

C24H33BrFN3OSi — CID 166518877

IUPAC2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCN1CCC2C(=CC=C(F)C2(C)Br)C1c1nn(COCC[Si](C)(C)C)c2ccccc12
InChIInChI=1S/C24H33BrFN3OSi/c1-24(25)19-12-13-28(2)23(17(19)10-11-21(24)26)22-18-8-6-7-9-20(18)29(27-22)16-30-14-15-31(3,4)5/h6-11,19,23H,12-16H2,1-5H3
InChIKeyXMCBDLUDJMTDGA-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.29
Rot. Bonds6

About 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 166518877) has the molecular formula C24H33BrFN3OSi and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID166518877
Molecular FormulaC24H33BrFN3OSi
Molecular Weight506.54 g/mol
Exact Mass505.16
IUPAC Name2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCN1CCC2C(=CC=C(F)C2(C)Br)C1c1nn(COCC[Si](C)(C)C)c2ccccc12
InChIInChI=1S/C24H33BrFN3OSi/c1-24(25)19-12-13-28(2)23(17(19)10-11-21(24)26)22-18-8-6-7-9-20(18)29(27-22)16-30-14-15-31(3,4)5/h6-11,19,23H,12-16H2,1-5H3
InChIKeyXMCBDLUDJMTDGA-UHFFFAOYSA-N
XLogP6.29
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 166518877) is 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is CN1CCC2C(=CC=C(F)C2(C)Br)C1c1nn(COCC[Si](C)(C)C)c2ccccc12.
What is the InChIKey of 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XMCBDLUDJMTDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrFN3OSi/c1-24(25)19-12-13-28(2)23(17(19)10-11-21(24)26)22-18-8-6-7-9-20(18)29(27-22)16-30-14-15-31(3,4)5/h6-11,19,23H,12-16H2,1-5H3.
What are the key properties of 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 506.54 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-6-fluoro-2,5-dimethyl-1,3,4,4a-tetrahydroisoquinolin-1-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166518877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).