benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

C40H41F2N3O4Si — CID 155640248

About benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate

benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (PubChem CID 155640248) has the molecular formula C40H41F2N3O4Si and a molecular weight of 693.87 g/mol. Its IUPAC name is benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

Molecular Properties

• Compound Name: benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
• PubChem CID: 155640248
• Molecular Formula: C40H41F2N3O4Si
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.28
• IUPAC Name: benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
• SMILES: C[Si](C)(C)CCOCn1ncc2cc3c(c(-c4ccc(C(=O)OCc5ccccc5)cc4)c(C4CCOCC4)n3-c3ccc(F)cc3)c(F)c21
• InChI: InChI=1S/C40H41F2N3O4Si/c1-50(2,3)22-21-48-26-44-39-31(24-43-44)23-34-36(37(39)42)35(28-9-11-30(12-10-28)40(46)49-25-27-7-5-4-6-8-27)38(29-17-19-47-20-18-29)45(34)33-15-13-32(41)14-16-33/h4-16,23-24,29H,17-22,25-26H2,1-3H3
• InChIKey: APTSSJPYFVQBRP-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?

The IUPAC name of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate (CID 155640248) is benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate.

What is the SMILES notation for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?

The canonical SMILES for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is C[Si](C)(C)CCOCn1ncc2cc3c(c(-c4ccc(C(=O)OCc5ccccc5)cc4)c(C4CCOCC4)n3-c3ccc(F)cc3)c(F)c21.

What is the InChIKey of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?

The InChIKey is APTSSJPYFVQBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N3O4Si/c1-50(2,3)22-21-48-26-44-39-31(24-43-44)23-34-36(37(39)42)35(28-9-11-30(12-10-28)40(46)49-25-27-7-5-4-6-8-27)38(29-17-19-47-20-18-29)45(34)33-15-13-32(41)14-16-33/h4-16,23-24,29H,17-22,25-26H2,1-3H3.

What are the key properties of benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate?

benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate has a molecular weight of 693.87 g/mol, XLogP of 9.49, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[8-fluoro-5-(4-fluorophenyl)-6-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoate is sourced from PubChem (CID 155640248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).