[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate

C15H23BrN2O4SSi — CID 169191300

IUPAC[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCc1[nH]nc2cc(Br)cc(COS(C)(=O)=O)c12
InChIInChI=1S/C15H23BrN2O4SSi/c1-23(19,20)22-9-11-7-12(16)8-13-15(11)14(18-17-13)10-21-5-6-24(2,3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyDOGGVUNGRDVRJW-UHFFFAOYSA-N
MW435.42 g/mol
LogP3.66
Rot. Bonds8

About [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate

[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate (PubChem CID 169191300) has the molecular formula C15H23BrN2O4SSi and a molecular weight of 435.42 g/mol. Its IUPAC name is [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate
PubChem CID169191300
Molecular FormulaC15H23BrN2O4SSi
Molecular Weight435.42 g/mol
Exact Mass434.03
IUPAC Name[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCc1[nH]nc2cc(Br)cc(COS(C)(=O)=O)c12
InChIInChI=1S/C15H23BrN2O4SSi/c1-23(19,20)22-9-11-7-12(16)8-13-15(11)14(18-17-13)10-21-5-6-24(2,3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyDOGGVUNGRDVRJW-UHFFFAOYSA-N
XLogP3.66
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate?
The IUPAC name of [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate (CID 169191300) is [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate.
What is the SMILES notation for [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate?
The canonical SMILES for [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate is C[Si](C)(C)CCOCc1[nH]nc2cc(Br)cc(COS(C)(=O)=O)c12.
What is the InChIKey of [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate?
The InChIKey is DOGGVUNGRDVRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O4SSi/c1-23(19,20)22-9-11-7-12(16)8-13-15(11)14(18-17-13)10-21-5-6-24(2,3)4/h7-8H,5-6,9-10H2,1-4H3,(H,17,18).
What are the key properties of [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate?
[6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate has a molecular weight of 435.42 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-3-(2-trimethylsilylethoxymethyl)-2H-indazol-4-yl]methyl methanesulfonate is sourced from PubChem (CID 169191300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).