tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate

C29H33BrN2O3Si — CID 139994627

IUPACtert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc21
InChIInChI=1S/C29H33BrN2O3Si/c1-28(2,3)34-27(33)32-24-18-13-19-25(26(24)23(20-30)31-32)35-36(29(4,5)6,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19H,20H2,1-6H3
InChIKeyQWXUTGFUZHWBDX-UHFFFAOYSA-N
MW565.58 g/mol
LogP6.65
Rot. Bonds5

About tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate

tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate (PubChem CID 139994627) has the molecular formula C29H33BrN2O3Si and a molecular weight of 565.58 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
PubChem CID139994627
Molecular FormulaC29H33BrN2O3Si
Molecular Weight565.58 g/mol
Exact Mass564.14
IUPAC Nametert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc21
InChIInChI=1S/C29H33BrN2O3Si/c1-28(2,3)34-27(33)32-24-18-13-19-25(26(24)23(20-30)31-32)35-36(29(4,5)6,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19H,20H2,1-6H3
InChIKeyQWXUTGFUZHWBDX-UHFFFAOYSA-N
XLogP6.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate
CID 25223202
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
CID 59373800
2-[tert-butyl(diphenyl)silyl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid
CID 18354921
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
[2-(2-bromoethyl)-3-pyridinyl]oxy-tert-butyl-diphenylsilane
CID 174605856
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
CID 137198208
tert-butyl-(2-nitrophenoxy)-diphenylsilane
CID 91423635
tert-butyl (2S,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dideuterio-5-hydroxypyrrolidine-1-carboxylate
CID 10994149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate (CID 139994627) is tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(CBr)c2c(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cccc21.
What is the InChIKey of tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate?
The InChIKey is QWXUTGFUZHWBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3Si/c1-28(2,3)34-27(33)32-24-18-13-19-25(26(24)23(20-30)31-32)35-36(29(4,5)6,21-14-9-7-10-15-21)22-16-11-8-12-17-22/h7-19H,20H2,1-6H3.
What are the key properties of tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate?
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate has a molecular weight of 565.58 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate is sourced from PubChem (CID 139994627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).