3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione

C33H37N5O3 — CID 177378618

About 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione

3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 177378618) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione
• PubChem CID: 177378618
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione
• SMILES: Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C33H37N5O3/c1-24-21-34-23-38(24)19-7-18-37-22-28(27-9-3-4-10-29(27)37)31-30(32(39)35-33(31)40)25-11-13-26(14-12-25)41-20-8-17-36-15-5-2-6-16-36/h3-4,9-14,21-23H,2,5-8,15-20H2,1H3,(H,35,39,40)
• InChIKey: WKHOSOXYYILGOG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione (CID 177378618) is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione.

What is the SMILES notation for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione?

The canonical SMILES for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione is Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21.

What is the InChIKey of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione?

The InChIKey is WKHOSOXYYILGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-24-21-34-23-38(24)19-7-18-37-22-28(27-9-3-4-10-29(27)37)31-30(32(39)35-33(31)40)25-11-13-26(14-12-25)41-20-8-17-36-15-5-2-6-16-36/h3-4,9-14,21-23H,2,5-8,15-20H2,1H3,(H,35,39,40).

What are the key properties of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione?

3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 551.69 g/mol, XLogP of 5.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(3-piperidin-1-ylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 177378618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).