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

C43H54N4O3Si2 — CID 58719736

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

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione (PubChem CID 58719736) has the molecular formula C43H54N4O3Si2 and a molecular weight of 731.10 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione
• PubChem CID: 58719736
• Molecular Formula: C43H54N4O3Si2
• Molecular Weight: 731.10 g/mol
• Exact Mass: 730.37
• IUPAC Name: 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione
• SMILES: CC(C)[Si](C(C)C)(C(C)C)n1ccc(C2=C(c3cn(CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4ncccc34)C(=O)NC2=O)c1
• InChI: InChI=1S/C43H54N4O3Si2/c1-30(2)51(31(3)4,32(5)6)47-26-23-33(28-47)38-39(42(49)45-41(38)48)37-29-46(40-36(37)22-16-24-44-40)25-17-27-50-52(43(7,8)9,34-18-12-10-13-19-34)35-20-14-11-15-21-35/h10-16,18-24,26,28-32H,17,25,27H2,1-9H3,(H,45,48,49)
• InChIKey: IGQBXTINYRFAQZ-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.10
LogP ≤ 5	8.40
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-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione (CID 58719736) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione.

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

The canonical SMILES for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione is CC(C)[Si](C(C)C)(C(C)C)n1ccc(C2=C(c3cn(CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4ncccc34)C(=O)NC2=O)c1.

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

The InChIKey is IGQBXTINYRFAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N4O3Si2/c1-30(2)51(31(3)4,32(5)6)47-26-23-33(28-47)38-39(42(49)45-41(38)48)37-29-46(40-36(37)22-16-24-44-40)25-17-27-50-52(43(7,8)9,34-18-12-10-13-19-34)35-20-14-11-15-21-35/h10-16,18-24,26,28-32H,17,25,27H2,1-9H3,(H,45,48,49).

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

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione has a molecular weight of 731.10 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-[1-tri(propan-2-yl)silylpyrrol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 58719736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).