ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate

C31H36N2O4Si — CID 59370763

IUPACethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12
InChIInChI=1S/C31H36N2O4Si/c1-5-35-30(34)29-26-20-19-23(22-27(26)33(32-29)28-18-12-13-21-36-28)37-38(31(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,19-20,22,28H,5,12-13,18,21H2,1-4H3
InChIKeyCSVDMEMOKPFSEW-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.85
Rot. Bonds7

About ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate

ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 59370763) has the molecular formula C31H36N2O4Si and a molecular weight of 528.73 g/mol. Its IUPAC name is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID59370763
Molecular FormulaC31H36N2O4Si
Molecular Weight528.73 g/mol
Exact Mass528.24
IUPAC Nameethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12
InChIInChI=1S/C31H36N2O4Si/c1-5-35-30(34)29-26-20-19-23(22-27(26)33(32-29)28-18-12-13-21-36-28)37-38(31(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,19-20,22,28H,5,12-13,18,21H2,1-4H3
InChIKeyCSVDMEMOKPFSEW-UHFFFAOYSA-N
XLogP5.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate (CID 59370763) is ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c2cc(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)ccc12.
What is the InChIKey of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is CSVDMEMOKPFSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4Si/c1-5-35-30(34)29-26-20-19-23(22-27(26)33(32-29)28-18-12-13-21-36-28)37-38(31(2,3)4,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,19-20,22,28H,5,12-13,18,21H2,1-4H3.
What are the key properties of ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate?
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 528.73 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 59370763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).