3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione

C35H34N4O3 — CID 22409575

About 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (PubChem CID 22409575) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
• PubChem CID: 22409575
• Molecular Formula: C35H34N4O3
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.26
• IUPAC Name: 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
• SMILES: O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3cc(OCc4ccccc4)ccc23)=C1c1c[nH]c2ccccc12
• InChI: InChI=1S/C35H34N4O3/c40-34-32(28-21-36-30-13-6-5-12-26(28)30)33(35(41)37-34)29-22-39(19-9-18-38-16-7-2-8-17-38)31-20-25(14-15-27(29)31)42-23-24-10-3-1-4-11-24/h1,3-6,10-15,20-22,36H,2,7-9,16-19,23H2,(H,37,40,41)
• InChIKey: ONUZSADBNIVPHI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 79.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione (CID 22409575) is 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?

The canonical SMILES for 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCN3CCCCC3)c3cc(OCc4ccccc4)ccc23)=C1c1c[nH]c2ccccc12.

What is the InChIKey of 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?

The InChIKey is ONUZSADBNIVPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O3/c40-34-32(28-21-36-30-13-6-5-12-26(28)30)33(35(41)37-34)29-22-39(19-9-18-38-16-7-2-8-17-38)31-20-25(14-15-27(29)31)42-23-24-10-3-1-4-11-24/h1,3-6,10-15,20-22,36H,2,7-9,16-19,23H2,(H,37,40,41).

What are the key properties of 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione?

3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione has a molecular weight of 558.68 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22409575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).