3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione

C33H31N5O2 — CID 171922313

About 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione

3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 171922313) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
• PubChem CID: 171922313
• Molecular Formula: C33H31N5O2
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.25
• IUPAC Name: 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione
• SMILES: CCn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
• InChI: InChI=1S/C33H31N5O2/c1-2-37-20-26(24-10-3-5-12-28(24)37)30-31(33(40)35-32(30)39)27-21-38(29-13-6-4-11-25(27)29)23-14-17-36(18-15-23)19-22-9-7-8-16-34-22/h3-13,16,20-21,23H,2,14-15,17-19H2,1H3,(H,35,39,40)
• InChIKey: SOCNQFQZOYCLOZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?

The IUPAC name of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione (CID 171922313) is 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione.

What is the SMILES notation for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?

The canonical SMILES for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione is CCn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21.

What is the InChIKey of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?

The InChIKey is SOCNQFQZOYCLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-2-37-20-26(24-10-3-5-12-28(24)37)30-31(33(40)35-32(30)39)27-21-38(29-13-6-4-11-25(27)29)23-14-17-36(18-15-23)19-22-9-7-8-16-34-22/h3-13,16,20-21,23H,2,14-15,17-19H2,1H3,(H,35,39,40).

What are the key properties of 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione?

3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 529.64 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-ethylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 171922313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).