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

C34H39N5O3 — CID 177378621

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

3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione (PubChem CID 177378621) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione
• PubChem CID: 177378621
• Molecular Formula: C34H39N5O3
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.31
• IUPAC Name: 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione
• SMILES: Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C34H39N5O3/c1-25-22-35-24-39(25)20-9-19-38-23-29(28-10-3-4-11-30(28)38)32-31(33(40)36-34(32)41)26-12-14-27(15-13-26)42-21-8-7-18-37-16-5-2-6-17-37/h3-4,10-15,22-24H,2,5-9,16-21H2,1H3,(H,36,40,41)
• InChIKey: LVDBFFMFRUXAKZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	5.45
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-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione?

The IUPAC name of 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione (CID 177378621) is 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione.

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

The canonical SMILES for 3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione is Cc1cncn1CCCn1cc(C2=C(c3ccc(OCCCCN4CCCCC4)cc3)C(=O)NC2=O)c2ccccc21.

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

The InChIKey is LVDBFFMFRUXAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-25-22-35-24-39(25)20-9-19-38-23-29(28-10-3-4-11-30(28)38)32-31(33(40)36-34(32)41)26-12-14-27(15-13-26)42-21-8-7-18-37-16-5-2-6-17-37/h3-4,10-15,22-24H,2,5-9,16-21H2,1H3,(H,36,40,41).

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

3-[1-[3-(5-methylimidazol-1-yl)propyl]indol-3-yl]-4-[4-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 565.72 g/mol, XLogP of 5.45, 12 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-(4-piperidin-1-ylbutoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 177378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).