3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid

C55H61FN2O4Si2 — CID 57324330

About 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid

3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid (PubChem CID 57324330) has the molecular formula C55H61FN2O4Si2 and a molecular weight of 889.27 g/mol. Its IUPAC name is 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid.

Molecular Properties

• Compound Name: 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid
• PubChem CID: 57324330
• Molecular Formula: C55H61FN2O4Si2
• Molecular Weight: 889.27 g/mol
• Exact Mass: 888.42
• IUPAC Name: 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid
• SMILES: CC(C)n1c(C=CC(CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)cc2)c2ncccc21
• InChI: InChI=1S/C55H61FN2O4Si2/c1-40(2)58-49(52(41-31-33-42(56)34-32-41)53-50(58)30-21-37-57-53)36-35-43(61-63(54(3,4)5,45-22-13-9-14-23-45)46-24-15-10-16-25-46)38-44(39-51(59)60)62-64(55(6,7)8,47-26-17-11-18-27-47)48-28-19-12-20-29-48/h9-37,40,43-44H,38-39H2,1-8H3,(H,59,60)
• InChIKey: JVAIFUFPXPNVHN-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.27
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid?

The IUPAC name of 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid (CID 57324330) is 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid.

What is the SMILES notation for 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid?

The canonical SMILES for 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid is CC(C)n1c(C=CC(CC(CC(=O)O)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c(-c2ccc(F)cc2)c2ncccc21.

What is the InChIKey of 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid?

The InChIKey is JVAIFUFPXPNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H61FN2O4Si2/c1-40(2)58-49(52(41-31-33-42(56)34-32-41)53-50(58)30-21-37-57-53)36-35-43(61-63(54(3,4)5,45-22-13-9-14-23-45)46-24-15-10-16-25-46)38-44(39-51(59)60)62-64(55(6,7)8,47-26-17-11-18-27-47)48-28-19-12-20-29-48/h9-37,40,43-44H,38-39H2,1-8H3,(H,59,60).

What are the key properties of 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid?

3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid has a molecular weight of 889.27 g/mol, XLogP of 11.19, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-7-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[3,2-b]pyridin-2-yl]hept-6-enoic acid is sourced from PubChem (CID 57324330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).