methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate

C25H34ClN3O5SSi — CID 70565947

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate
SMILESCCC(C(=O)OC)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C25H34ClN3O5SSi/c1-7-25(24(30)33-2,19-11-13-20(26)14-12-19)29-23-10-8-9-22(21(23)17-27-29)28(35(3,31)32)18-34-15-16-36(4,5)6/h8-14,17H,7,15-16,18H2,1-6H3
InChIKeyIFVHGUPDRIVKIG-UHFFFAOYSA-N
MW552.17 g/mol
LogP5.09
Rot. Bonds11

About methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate

methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate (PubChem CID 70565947) has the molecular formula C25H34ClN3O5SSi and a molecular weight of 552.17 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate
PubChem CID70565947
Molecular FormulaC25H34ClN3O5SSi
Molecular Weight552.17 g/mol
Exact Mass551.17
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate
SMILESCCC(C(=O)OC)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C25H34ClN3O5SSi/c1-7-25(24(30)33-2,19-11-13-20(26)14-12-19)29-23-10-8-9-22(21(23)17-27-29)28(35(3,31)32)18-34-15-16-36(4,5)6/h8-14,17H,7,15-16,18H2,1-6H3
InChIKeyIFVHGUPDRIVKIG-UHFFFAOYSA-N
XLogP5.09
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.17
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-chlorophenyl)-1-hydroxypropan-2-yl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 123926785
N-[1-[1-(4-chlorophenyl)-1-cyclopropylpropyl]indazol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
CID 123861726
methyl 4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoate
CID 70562147
4-(4-chlorophenyl)-4-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indol-1-yl]hex-2-ynoic acid
CID 86705051
1-[3-(4-chlorophenyl)-2-hydroxy-2-methylpentan-3-yl]-4-[methylcarbamoyl(sulfino)amino]indazole
CID 70560999
2-[4-(methanesulfonamido)indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]butanoic acid
CID 90031080
N-[1-[2-(4-chlorophenyl)-1-hydroxybutan-2-yl]indazol-4-yl]methanesulfonamide
CID 70564480
N-[1-[3-(4-chlorophenyl)-2-hydroxypentan-3-yl]indazol-4-yl]methanesulfonamide
CID 70562766
[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
N-[1-[3-(4-chlorophenyl)-1,1,1-trifluoropentan-3-yl]indazol-4-yl]methanesulfonamide
CID 70562836
N-[1-[1-(4-chlorophenyl)-1-[2-(dimethylamino)cyclopropyl]propyl]indazol-4-yl]methanesulfonamide
CID 123528792
tert-butyl N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]methyl]carbamate
CID 142767719

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate (CID 70565947) is methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate is CCC(C(=O)OC)(c1ccc(Cl)cc1)n1ncc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate?
The InChIKey is IFVHGUPDRIVKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O5SSi/c1-7-25(24(30)33-2,19-11-13-20(26)14-12-19)29-23-10-8-9-22(21(23)17-27-29)28(35(3,31)32)18-34-15-16-36(4,5)6/h8-14,17H,7,15-16,18H2,1-6H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate?
methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate has a molecular weight of 552.17 g/mol, XLogP of 5.09, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[methylsulfonyl(2-trimethylsilylethoxymethyl)amino]indazol-1-yl]butanoate is sourced from PubChem (CID 70565947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).