tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate

C28H31IN2O3Si — CID 59373800

IUPACtert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C28H31IN2O3Si/c1-27(2,3)33-26(32)31-24-19-20(17-18-23(24)25(29)30-31)34-35(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3
InChIKeyBATPCTVMGVIELN-UHFFFAOYSA-N
MW598.56 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate

tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate (PubChem CID 59373800) has the molecular formula C28H31IN2O3Si and a molecular weight of 598.56 g/mol. Its IUPAC name is tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
PubChem CID59373800
Molecular FormulaC28H31IN2O3Si
Molecular Weight598.56 g/mol
Exact Mass598.11
IUPAC Nametert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(I)c2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21
InChIInChI=1S/C28H31IN2O3Si/c1-27(2,3)33-26(32)31-24-19-20(17-18-23(24)25(29)30-31)34-35(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3
InChIKeyBATPCTVMGVIELN-UHFFFAOYSA-N
XLogP6.36
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(difluoromethyl)indazole-3-carboxylate
CID 155933227
methyl 6-[tert-butyl(diphenyl)silyl]oxynaphthalene-2-carboxylate
CID 14645565
tert-butyl 3-iodo-6-(2,2,2-trifluoroethoxy)pyrazolo[4,3-c]pyridine-1-carboxylate
CID 169016650
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
5-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybenzamide
CID 177114927
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate (CID 59373800) is tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(I)c2ccc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc21.
What is the InChIKey of tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate?
The InChIKey is BATPCTVMGVIELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31IN2O3Si/c1-27(2,3)33-26(32)31-24-19-20(17-18-23(24)25(29)30-31)34-35(28(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-19H,1-6H3.
What are the key properties of tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate?
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate has a molecular weight of 598.56 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 59373800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).