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

C23H21ClN4 — CID 58259004

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

3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259004) has the molecular formula C23H21ClN4 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259004
• Molecular Formula: C23H21ClN4
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.15
• IUPAC Name: 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine
• SMILES: Clc1ccc(CCc2ccc(Cc3c[nH]c4ncc(C5CC5)cc34)cn2)cn1
• InChI: InChI=1S/C23H21ClN4/c24-22-8-3-15(11-26-22)1-6-20-7-2-16(12-25-20)9-19-14-28-23-21(19)10-18(13-27-23)17-4-5-17/h2-3,7-8,10-14,17H,1,4-6,9H2,(H,27,28)
• InChIKey: SBXGZKQEWLRLJG-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.90
LogP ≤ 5	5.26
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-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine (CID 58259004) is 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine is Clc1ccc(CCc2ccc(Cc3c[nH]c4ncc(C5CC5)cc34)cn2)cn1.

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

The InChIKey is SBXGZKQEWLRLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4/c24-22-8-3-15(11-26-22)1-6-20-7-2-16(12-25-20)9-19-14-28-23-21(19)10-18(13-27-23)17-4-5-17/h2-3,7-8,10-14,17H,1,4-6,9H2,(H,27,28).

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

3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 388.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[2-(6-chloro-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-5-cyclopropyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).