3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

C41H40N4O3Si — CID 58719726

About 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione

3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (PubChem CID 58719726) has the molecular formula C41H40N4O3Si and a molecular weight of 664.88 g/mol. Its IUPAC name is 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
• PubChem CID: 58719726
• Molecular Formula: C41H40N4O3Si
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.29
• IUPAC Name: 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione
• SMILES: CC(C)(C)[Si](OCCCn1cc(C2=C(c3ccn(Cc4ccccc4)c3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H40N4O3Si/c1-41(2,3)49(32-17-9-5-10-18-32,33-19-11-6-12-20-33)48-26-14-24-45-29-35(34-21-13-23-42-38(34)45)37-36(39(46)43-40(37)47)31-22-25-44(28-31)27-30-15-7-4-8-16-30/h4-13,15-23,25,28-29H,14,24,26-27H2,1-3H3,(H,43,46,47)
• InChIKey: SJWDWHUWFKKFBN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione (CID 58719726) is 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione.

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

The canonical SMILES for 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is CC(C)(C)[Si](OCCCn1cc(C2=C(c3ccn(Cc4ccccc4)c3)C(=O)NC2=O)c2cccnc21)(c1ccccc1)c1ccccc1.

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

The InChIKey is SJWDWHUWFKKFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O3Si/c1-41(2,3)49(32-17-9-5-10-18-32,33-19-11-6-12-20-33)48-26-14-24-45-29-35(34-21-13-23-42-38(34)45)37-36(39(46)43-40(37)47)31-22-25-44(28-31)27-30-15-7-4-8-16-30/h4-13,15-23,25,28-29H,14,24,26-27H2,1-3H3,(H,43,46,47).

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

3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione has a molecular weight of 664.88 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylpyrrol-3-yl)-4-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 58719726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).