3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

C25H20BrN7O2 — CID 155560336

About 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione

3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (PubChem CID 155560336) has the molecular formula C25H20BrN7O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
• PubChem CID: 155560336
• Molecular Formula: C25H20BrN7O2
• Molecular Weight: 530.39 g/mol
• Exact Mass: 529.09
• IUPAC Name: 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione
• SMILES: Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cccc(Br)c34)C(=O)NC2=O)c2cccnc21
• InChI: InChI=1S/C25H20BrN7O2/c1-31-23-15(5-3-8-28-23)22(30-31)21-20(24(34)29-25(21)35)16-13-33(11-4-10-32-12-9-27-14-32)18-7-2-6-17(26)19(16)18/h2-3,5-9,12-14H,4,10-11H2,1H3,(H,29,34,35)
• InChIKey: BDTJEQCCEUUNQK-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?

The IUPAC name of 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione (CID 155560336) is 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?

The canonical SMILES for 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cccc(Br)c34)C(=O)NC2=O)c2cccnc21.

What is the InChIKey of 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?

The InChIKey is BDTJEQCCEUUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN7O2/c1-31-23-15(5-3-8-28-23)22(30-31)21-20(24(34)29-25(21)35)16-13-33(11-4-10-32-12-9-27-14-32)18-7-2-6-17(26)19(16)18/h2-3,5-9,12-14H,4,10-11H2,1H3,(H,29,34,35).

What are the key properties of 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione?

3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione has a molecular weight of 530.39 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-bromo-1-(3-imidazol-1-ylpropyl)indol-3-yl]-4-(1-methylpyrazolo[5,4-b]pyridin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 155560336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).