6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid

C37H55ClN4O10SSi — CID 66614953

About 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid

6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid (PubChem CID 66614953) has the molecular formula C37H55ClN4O10SSi and a molecular weight of 811.47 g/mol. Its IUPAC name is 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid
• PubChem CID: 66614953
• Molecular Formula: C37H55ClN4O10SSi
• Molecular Weight: 811.47 g/mol
• Exact Mass: 810.31
• IUPAC Name: 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid
• SMILES: CCc1nn(C(=O)O)c2cc(OCCN(CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c3)C(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C37H55ClN4O10SSi/c1-11-29-27-17-16-26(22-30(27)42(39-29)34(44)45)49-20-19-40(35(46)51-37(8,9)10)23-32(52-54(12-2,13-3)14-4)25-15-18-28(38)31(21-25)41(53(47)48)24-33(43)50-36(5,6)7/h15-18,21-22,32H,11-14,19-20,23-24H2,1-10H3,(H,44,45)(H,47,48)
• InChIKey: XBTXZYLKXIYTKD-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 169.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.47
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid?

The IUPAC name of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid (CID 66614953) is 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid.

What is the SMILES notation for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid?

The canonical SMILES for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid is CCc1nn(C(=O)O)c2cc(OCCN(CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c3)C(=O)OC(C)(C)C)ccc12.

What is the InChIKey of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid?

The InChIKey is XBTXZYLKXIYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55ClN4O10SSi/c1-11-29-27-17-16-26(22-30(27)42(39-29)34(44)45)49-20-19-40(35(46)51-37(8,9)10)23-32(52-54(12-2,13-3)14-4)25-15-18-28(38)31(21-25)41(53(47)48)24-33(43)50-36(5,6)7/h15-18,21-22,32H,11-14,19-20,23-24H2,1-10H3,(H,44,45)(H,47,48).

What are the key properties of 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid?

6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid has a molecular weight of 811.47 g/mol, XLogP of 8.44, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-ethylindazole-1-carboxylic acid is sourced from PubChem (CID 66614953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).