N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide

C23H37BClN3O4Si — CID 22319527

IUPACN-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C23H37BClN3O4Si/c1-9-10-20(29)26-21-16-13-17(24-31-22(2,3)23(4,5)32-24)18(25)14-19(16)28(27-21)15-30-11-12-33(6,7)8/h13-14H,9-12,15H2,1-8H3,(H,26,27,29)
InChIKeyWTFNYWIAMPVEMK-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.04
Rot. Bonds9

About N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide

N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (PubChem CID 22319527) has the molecular formula C23H37BClN3O4Si and a molecular weight of 493.92 g/mol. Its IUPAC name is N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
PubChem CID22319527
Molecular FormulaC23H37BClN3O4Si
Molecular Weight493.92 g/mol
Exact Mass493.23
IUPAC NameN-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide
SMILESCCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C23H37BClN3O4Si/c1-9-10-20(29)26-21-16-13-17(24-31-22(2,3)23(4,5)32-24)18(25)14-19(16)28(27-21)15-30-11-12-33(6,7)8/h13-14H,9-12,15H2,1-8H3,(H,26,27,29)
InChIKeyWTFNYWIAMPVEMK-UHFFFAOYSA-N
XLogP5.04
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The IUPAC name of N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide (CID 22319527) is N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide.
What is the SMILES notation for N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The canonical SMILES for N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is CCCC(=O)Nc1nn(COCC[Si](C)(C)C)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
The InChIKey is WTFNYWIAMPVEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BClN3O4Si/c1-9-10-20(29)26-21-16-13-17(24-31-22(2,3)23(4,5)32-24)18(25)14-19(16)28(27-21)15-30-11-12-33(6,7)8/h13-14H,9-12,15H2,1-8H3,(H,26,27,29).
What are the key properties of N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide?
N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide has a molecular weight of 493.92 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]butanamide is sourced from PubChem (CID 22319527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).