6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole

C38H47ClF3N4O8SSi- — CID 66614901

IUPAC6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole
SMILESCC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1
InChIInChI=1S/C38H48ClF3N4O8SSi/c1-7-56(8-2,9-3)54-33(27-15-18-30(39)32(21-27)45(55(50)51)25-34(47)53-37(4,5)6)24-44(23-26-13-11-10-12-14-26)19-20-52-28-16-17-29-31(22-28)46(36(48)49)43-35(29)38(40,41)42/h10-18,21-22,33H,7-9,19-20,23-25H2,1-6H3,(H,48,49)(H,50,51)/p-1
InChIKeyOKJFLUHDFOFSBY-UHFFFAOYSA-M
MW840.41 g/mol
LogP8.82
Rot. Bonds18

About 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole

6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole (PubChem CID 66614901) has the molecular formula C38H47ClF3N4O8SSi- and a molecular weight of 840.41 g/mol. Its IUPAC name is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole.

Molecular Properties

Compound Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole
PubChem CID66614901
Molecular FormulaC38H47ClF3N4O8SSi-
Molecular Weight840.41 g/mol
Exact Mass839.25
IUPAC Name6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole
SMILESCC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1
InChIInChI=1S/C38H48ClF3N4O8SSi/c1-7-56(8-2,9-3)54-33(27-15-18-30(39)32(21-27)45(55(50)51)25-34(47)53-37(4,5)6)24-44(23-26-13-11-10-12-14-26)19-20-52-28-16-17-29-31(22-28)46(36(48)49)43-35(29)38(40,41)42/h10-18,21-22,33H,7-9,19-20,23-25H2,1-6H3,(H,48,49)(H,50,51)/p-1
InChIKeyOKJFLUHDFOFSBY-UHFFFAOYSA-M
XLogP8.82
TPSA146.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.41
LogP ≤ 58.82
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]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole?
The IUPAC name of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole (CID 66614901) is 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole.
What is the SMILES notation for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole?
The canonical SMILES for 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole is CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C(F)(F)F)nn(C(=O)O)c2c1)Cc1ccccc1)c1ccc(Cl)c(N(CC(=O)OC(C)(C)C)S(=O)[O-])c1.
What is the InChIKey of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole?
The InChIKey is OKJFLUHDFOFSBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H48ClF3N4O8SSi/c1-7-56(8-2,9-3)54-33(27-15-18-30(39)32(21-27)45(55(50)51)25-34(47)53-37(4,5)6)24-44(23-26-13-11-10-12-14-26)19-20-52-28-16-17-29-31(22-28)46(36(48)49)43-35(29)38(40,41)42/h10-18,21-22,33H,7-9,19-20,23-25H2,1-6H3,(H,48,49)(H,50,51)/p-1.
What are the key properties of 6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole?
6-[2-[benzyl-[2-[4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole has a molecular weight of 840.41 g/mol, XLogP of 8.82, 18 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]-sulfinatoamino]phenyl]-2-triethylsilyloxyethyl]amino]ethoxy]-1-carboxy-3-(trifluoromethyl)indazole is sourced from PubChem (CID 66614901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).