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

C35H36N4O3Si — CID 58719756

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

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-3-yl)pyrrole-2,5-dione (PubChem CID 58719756) has the molecular formula C35H36N4O3Si and a molecular weight of 588.78 g/mol. Its IUPAC name is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-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-methylpyrrol-3-yl)pyrrole-2,5-dione
• PubChem CID: 58719756
• Molecular Formula: C35H36N4O3Si
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.26
• IUPAC Name: 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-3-yl)pyrrole-2,5-dione
• SMILES: Cn1ccc(C2=C(c3cn(CCCO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c4ncccc34)C(=O)NC2=O)c1
• InChI: InChI=1S/C35H36N4O3Si/c1-35(2,3)43(26-13-7-5-8-14-26,27-15-9-6-10-16-27)42-22-12-20-39-24-29(28-17-11-19-36-32(28)39)31-30(33(40)37-34(31)41)25-18-21-38(4)23-25/h5-11,13-19,21,23-24H,12,20,22H2,1-4H3,(H,37,40,41)
• InChIKey: NIILZZBSDPYNKR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	4.91
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-methylpyrrol-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-methylpyrrol-3-yl)pyrrole-2,5-dione (CID 58719756) is 3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-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-methylpyrrol-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-methylpyrrol-3-yl)pyrrole-2,5-dione is Cn1ccc(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-methylpyrrol-3-yl)pyrrole-2,5-dione?

The InChIKey is NIILZZBSDPYNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3Si/c1-35(2,3)43(26-13-7-5-8-14-26,27-15-9-6-10-16-27)42-22-12-20-39-24-29(28-17-11-19-36-32(28)39)31-30(33(40)37-34(31)41)25-18-21-38(4)23-25/h5-11,13-19,21,23-24H,12,20,22H2,1-4H3,(H,37,40,41).

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

3-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]pyrrolo[2,3-b]pyridin-3-yl]-4-(1-methylpyrrol-3-yl)pyrrole-2,5-dione has a molecular weight of 588.78 g/mol, XLogP of 4.91, 9 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-methylpyrrol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 58719756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).