3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C25H23BrN4O3 — CID 22409298

About 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409298) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
• PubChem CID: 22409298
• Molecular Formula: C25H23BrN4O3
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.10
• IUPAC Name: 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
• SMILES: CN(C)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21
• InChI: InChI=1S/C25H23BrN4O3/c1-29(2)11-15(31)12-30-13-19(17-9-14(26)7-8-21(17)30)23-22(24(32)28-25(23)33)18-10-27-20-6-4-3-5-16(18)20/h3-10,13,15,27,31H,11-12H2,1-2H3,(H,28,32,33)
• InChIKey: XUIPMHGCNUNNJG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 90.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
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-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22409298) is 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CN(C)CC(O)Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2cc(Br)ccc21.

What is the InChIKey of 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

The InChIKey is XUIPMHGCNUNNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-29(2)11-15(31)12-30-13-19(17-9-14(26)7-8-21(17)30)23-22(24(32)28-25(23)33)18-10-27-20-6-4-3-5-16(18)20/h3-10,13,15,27,31H,11-12H2,1-2H3,(H,28,32,33).

What are the key properties of 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?

3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 507.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-1-[3-(dimethylamino)-2-hydroxypropyl]indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).