3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione

C28H32FN3O3Si — CID 58719775

About 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione

3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione (PubChem CID 58719775) has the molecular formula C28H32FN3O3Si and a molecular weight of 505.67 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione
• PubChem CID: 58719775
• Molecular Formula: C28H32FN3O3Si
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.22
• IUPAC Name: 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione
• SMILES: CC(C)(C)[Si](C)(C)OCCCn1cc(C2=C(/C=C/c3ccc(F)cc3)C(=O)NC2=O)c2cccnc21
• InChI: InChI=1S/C28H32FN3O3Si/c1-28(2,3)36(4,5)35-17-7-16-32-18-23(21-8-6-15-30-25(21)32)24-22(26(33)31-27(24)34)14-11-19-9-12-20(29)13-10-19/h6,8-15,18H,7,16-17H2,1-5H3,(H,31,33,34)/b14-11+
• InChIKey: AJXWUCLDCQAXSV-SDNWHVSQSA-N
• XLogP: 5.71
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione (CID 58719775) is 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione.

What is the SMILES notation for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione?

The canonical SMILES for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione is CC(C)(C)[Si](C)(C)OCCCn1cc(C2=C(/C=C/c3ccc(F)cc3)C(=O)NC2=O)c2cccnc21.

What is the InChIKey of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione?

The InChIKey is AJXWUCLDCQAXSV-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H32FN3O3Si/c1-28(2,3)36(4,5)35-17-7-16-32-18-23(21-8-6-15-30-25(21)32)24-22(26(33)31-27(24)34)14-11-19-9-12-20(29)13-10-19/h6,8-15,18H,7,16-17H2,1-5H3,(H,31,33,34)/b14-11+.

What are the key properties of 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione?

3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione has a molecular weight of 505.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[(E)-2-(4-fluorophenyl)ethenyl]pyrrole-2,5-dione is sourced from PubChem (CID 58719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).