1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine

C15H13ClN2 — CID 11448249

IUPAC1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine
SMILESCc1cn(Cc2ccccc2)c2nc(Cl)ccc12
InChIInChI=1S/C15H13ClN2/c1-11-9-18(10-12-5-3-2-4-6-12)15-13(11)7-8-14(16)17-15/h2-9H,10H2,1H3
InChIKeyTUWNBBIUXXLOTH-UHFFFAOYSA-N
MW256.74 g/mol
LogP4.05
Rot. Bonds2

About 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine

1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine (PubChem CID 11448249) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine
PubChem CID11448249
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine
SMILESCc1cn(Cc2ccccc2)c2nc(Cl)ccc12
InChIInChI=1S/C15H13ClN2/c1-11-9-18(10-12-5-3-2-4-6-12)15-13(11)7-8-14(16)17-15/h2-9H,10H2,1H3
InChIKeyTUWNBBIUXXLOTH-UHFFFAOYSA-N
XLogP4.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine (CID 11448249) is 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine is Cc1cn(Cc2ccccc2)c2nc(Cl)ccc12.
What is the InChIKey of 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine?
The InChIKey is TUWNBBIUXXLOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c1-11-9-18(10-12-5-3-2-4-6-12)15-13(11)7-8-14(16)17-15/h2-9H,10H2,1H3.
What are the key properties of 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine?
1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine has a molecular weight of 256.74 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11448249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).