6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole

C23H21BrN6O2 — CID 163563997

About 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole

6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole (PubChem CID 163563997) has the molecular formula C23H21BrN6O2 and a molecular weight of 493.37 g/mol. Its IUPAC name is 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole.

Molecular Properties

• Compound Name: 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole
• PubChem CID: 163563997
• Molecular Formula: C23H21BrN6O2
• Molecular Weight: 493.37 g/mol
• Exact Mass: 492.09
• IUPAC Name: 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole
• SMILES: Brc1ccc2cc[nH]c2n1.Cc1conc1C.Cc1nocc1-c1ccc2cc[nH]c2n1
• InChI: InChI=1S/C11H9N3O.C7H5BrN2.C5H7NO/c1-7-9(6-15-14-7)10-3-2-8-4-5-12-11(8)13-10;8-6-2-1-5-3-4-9-7(5)10-6;1-4-3-7-6-5(4)2/h2-6H,1H3,(H,12,13);1-4H,(H,9,10);3H,1-2H3
• InChIKey: FTQJSBYBBJFFCX-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.37
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole?

The IUPAC name of 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole (CID 163563997) is 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole.

What is the SMILES notation for 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole?

The canonical SMILES for 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole is Brc1ccc2cc[nH]c2n1.Cc1conc1C.Cc1nocc1-c1ccc2cc[nH]c2n1.

What is the InChIKey of 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole?

The InChIKey is FTQJSBYBBJFFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O.C7H5BrN2.C5H7NO/c1-7-9(6-15-14-7)10-3-2-8-4-5-12-11(8)13-10;8-6-2-1-5-3-4-9-7(5)10-6;1-4-3-7-6-5(4)2/h2-6H,1H3,(H,12,13);1-4H,(H,9,10);3H,1-2H3.

What are the key properties of 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole?

6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole has a molecular weight of 493.37 g/mol, XLogP of 6.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1H-pyrrolo[2,3-b]pyridine;3,4-dimethyl-1,2-oxazole;3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2-oxazole is sourced from PubChem (CID 163563997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).