3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine

C20H16BrClN4 — CID 58259158

About 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine

3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259158) has the molecular formula C20H16BrClN4 and a molecular weight of 427.73 g/mol. Its IUPAC name is 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259158
• Molecular Formula: C20H16BrClN4
• Molecular Weight: 427.73 g/mol
• Exact Mass: 426.02
• IUPAC Name: 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
• SMILES: Clc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)nc4)nc3)c2c1
• InChI: InChI=1S/C20H16BrClN4/c21-19-6-3-13(9-24-19)1-4-17-5-2-14(10-23-17)7-15-11-25-20-18(15)8-16(22)12-26-20/h2-3,5-6,8-12H,1,4,7H2,(H,25,26)
• InChIKey: YVYWBKBUZZWEHP-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.73
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 58259158) is 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is Clc1cnc2[nH]cc(Cc3ccc(CCc4ccc(Br)nc4)nc3)c2c1.

What is the InChIKey of 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is YVYWBKBUZZWEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN4/c21-19-6-3-13(9-24-19)1-4-17-5-2-14(10-23-17)7-15-11-25-20-18(15)8-16(22)12-26-20/h2-3,5-6,8-12H,1,4,7H2,(H,25,26).

What are the key properties of 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?

3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 427.73 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-(6-bromo-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).