6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole

C43H61ClN4O8SSi — CID 66614984

IUPAC6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
SMILESCCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c3)ccc12
InChIInChI=1S/C43H61ClN4O8SSi/c1-11-36-34-22-21-33(27-37(34)48(45-36)41(50)55-43(8,9)10)53-25-24-46(28-31-18-16-15-17-19-31)29-39(56-58(12-2,13-3)14-4)32-20-23-35(44)38(26-32)47(57(51)52)30-40(49)54-42(5,6)7/h15-23,26-27,39H,11-14,24-25,28-30H2,1-10H3,(H,51,52)
InChIKeyPNGGUNXIORAOOU-UHFFFAOYSA-N
MW857.59 g/mol
LogP9.96
Rot. Bonds19

About 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole

6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole (PubChem CID 66614984) has the molecular formula C43H61ClN4O8SSi and a molecular weight of 857.59 g/mol. Its IUPAC name is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole.

Molecular Properties

Compound Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
PubChem CID66614984
Molecular FormulaC43H61ClN4O8SSi
Molecular Weight857.59 g/mol
Exact Mass856.37
IUPAC Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
SMILESCCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c3)ccc12
InChIInChI=1S/C43H61ClN4O8SSi/c1-11-36-34-22-21-33(27-37(34)48(45-36)41(50)55-43(8,9)10)53-25-24-46(28-31-18-16-15-17-19-31)29-39(56-58(12-2,13-3)14-4)32-20-23-35(44)38(26-32)47(57(51)52)30-40(49)54-42(5,6)7/h15-23,26-27,39H,11-14,24-25,28-30H2,1-10H3,(H,51,52)
InChIKeyPNGGUNXIORAOOU-UHFFFAOYSA-N
XLogP9.96
TPSA132.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.59
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole with MolForge

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Related Compounds

6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole
CID 66614983
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
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
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]-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)indazole
CID 91472005
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-cyclobutylindazole
CID 123730185
tert-butyl 6-[2-[benzyl-[(2R)-2-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-(trifluoromethyl)indazole-1-carboxylate
CID 59373795
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-chloroindazole-1-carboxylate
CID 59370729
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-benzylamino]ethoxy]-3-methoxyindazole-1-carboxylate
CID 59373803
tert-butyl 6-[2-[benzyl-[(2R)-2-(4-chloro-3-nitrophenyl)-2-hydroxyethyl]amino]ethoxy]-3-methoxyindazole-1-carboxylate
CID 59373749
tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 67330025
tert-butyl 6-[2-[[(2R)-2-(3-amino-4-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-chloroindazole-1-carboxylate
CID 70660009
tert-butyl 6-[2-[[2-(3-aminophenyl)-2-[ethyl(methylidene)-λ4-sulfanyl]oxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
CID 163860728

Frequently Asked Questions

What is the IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole?
The IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole (CID 66614984) is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole.
What is the SMILES notation for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole?
The canonical SMILES for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole is CCc1nn(C(=O)OC(C)(C)C)c2cc(OCCN(Cc3ccccc3)CC(O[Si](CC)(CC)CC)c3ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)O)c3)ccc12.
What is the InChIKey of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole?
The InChIKey is PNGGUNXIORAOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61ClN4O8SSi/c1-11-36-34-22-21-33(27-37(34)48(45-36)41(50)55-43(8,9)10)53-25-24-46(28-31-18-16-15-17-19-31)29-39(56-58(12-2,13-3)14-4)32-20-23-35(44)38(26-32)47(57(51)52)30-40(49)54-42(5,6)7/h15-23,26-27,39H,11-14,24-25,28-30H2,1-10H3,(H,51,52).
What are the key properties of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole?
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole has a molecular weight of 857.59 g/mol, XLogP of 9.96, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indazole is sourced from PubChem (CID 66614984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).