tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate

C43H61ClN4O8SSi — CID 66614980

About tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate

tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate (PubChem CID 66614980) has the molecular formula C43H61ClN4O8SSi and a molecular weight of 857.59 g/mol. Its IUPAC name is tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate
• PubChem CID: 66614980
• Molecular Formula: C43H61ClN4O8SSi
• Molecular Weight: 857.59 g/mol
• Exact Mass: 856.37
• IUPAC Name: tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate
• SMILES: CCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(NS(=O)(=O)CC(=O)OC(C)(C)C)c3)ccc12
• InChI: InChI=1S/C43H61ClN4O8SSi/c1-11-36-34-22-21-33(27-38(34)48(45-36)41(50)55-43(8,9)10)53-25-24-47(28-31-18-16-15-17-19-31)29-39(56-58(12-2,13-3)14-4)32-20-23-35(44)37(26-32)46-57(51,52)30-40(49)54-42(5,6)7/h15-23,26-27,39,46H,11-14,24-25,28-30H2,1-10H3
• InChIKey: MXEKCLZREVMYSG-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.59
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate (CID 66614980) is tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate is CCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(NS(=O)(=O)CC(=O)OC(C)(C)C)c3)ccc12.

What is the InChIKey of tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate?

The InChIKey is MXEKCLZREVMYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61ClN4O8SSi/c1-11-36-34-22-21-33(27-38(34)48(45-36)41(50)55-43(8,9)10)53-25-24-47(28-31-18-16-15-17-19-31)29-39(56-58(12-2,13-3)14-4)32-20-23-35(44)37(26-32)46-57(51,52)30-40(49)54-42(5,6)7/h15-23,26-27,39,46H,11-14,24-25,28-30H2,1-10H3.

What are the key properties of tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate?

tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate has a molecular weight of 857.59 g/mol, XLogP of 9.76, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethylindazole-1-carboxylate is sourced from PubChem (CID 66614980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).