3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C20H17BrN4 — CID 58442162

IUPAC3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnccc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1
InChIInChI=1S/C20H17BrN4/c21-19-13-22-9-7-15(19)4-6-17-5-3-14(11-24-17)10-16-12-25-20-18(16)2-1-8-23-20/h1-3,5,7-9,11-13H,4,6,10H2,(H,23,25)
InChIKeyHPFLQNBKZRMHNG-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.49
Rot. Bonds5

About 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58442162) has the molecular formula C20H17BrN4 and a molecular weight of 393.29 g/mol. Its IUPAC name is 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID58442162
Molecular FormulaC20H17BrN4
Molecular Weight393.29 g/mol
Exact Mass392.06
IUPAC Name3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
SMILESBrc1cnccc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1
InChIInChI=1S/C20H17BrN4/c21-19-13-22-9-7-15(19)4-6-17-5-3-14(11-24-17)10-16-12-25-20-18(16)2-1-8-23-20/h1-3,5,7-9,11-13H,4,6,10H2,(H,23,25)
InChIKeyHPFLQNBKZRMHNG-UHFFFAOYSA-N
XLogP4.49
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58442162) is 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is Brc1cnccc1CCc1ccc(Cc2c[nH]c3ncccc23)cn1.
What is the InChIKey of 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HPFLQNBKZRMHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4/c21-19-13-22-9-7-15(19)4-6-17-5-3-14(11-24-17)10-16-12-25-20-18(16)2-1-8-23-20/h1-3,5,7-9,11-13H,4,6,10H2,(H,23,25).
What are the key properties of 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine?
3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 393.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(3-bromo-4-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58442162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).