4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C53H45Br5N22O4 — CID 158400676

About 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 158400676) has the molecular formula C53H45Br5N22O4 and a molecular weight of 1453.61 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 158400676
• Molecular Formula: C53H45Br5N22O4
• Molecular Weight: 1453.61 g/mol
• Exact Mass: 1447.99
• IUPAC Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: Brc1cc(-n2ccnn2)nc2[nH]ccc12.Brc1cc(-n2nccn2)nc2[nH]ccc12.Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3ccnn3)nc21.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3nccn3)nc21
• InChI: InChI=1S/2C14H14BrN5O2.2C9H6BrN5.C7H5BrN2/c1-14(2,3)22-13(21)19-7-4-9-10(15)8-11(18-12(9)19)20-16-5-6-17-20;1-14(2,3)22-13(21)19-6-4-9-10(15)8-11(17-12(9)19)20-7-5-16-18-20;10-7-5-8(15-4-3-12-14-15)13-9-6(7)1-2-11-9;10-7-5-8(15-12-3-4-13-15)14-9-6(7)1-2-11-9;8-6-2-4-10-7-5(6)1-3-9-7/h2*4-8H,1-3H3;1-5H,(H,11,13);1-5H,(H,11,14);1-4H,(H,9,10)
• InChIKey: GYBIJJBYNNWELO-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 297.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.61
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 158400676) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is Brc1cc(-n2ccnn2)nc2[nH]ccc12.Brc1cc(-n2nccn2)nc2[nH]ccc12.Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3ccnn3)nc21.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3nccn3)nc21.

What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is GYBIJJBYNNWELO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14BrN5O2.2C9H6BrN5.C7H5BrN2/c1-14(2,3)22-13(21)19-7-4-9-10(15)8-11(18-12(9)19)20-16-5-6-17-20;1-14(2,3)22-13(21)19-6-4-9-10(15)8-11(17-12(9)19)20-7-5-16-18-20;10-7-5-8(15-4-3-12-14-15)13-9-6(7)1-2-11-9;10-7-5-8(15-12-3-4-13-15)14-9-6(7)1-2-11-9;8-6-2-4-10-7-5(6)1-3-9-7/h2*4-8H,1-3H3;1-5H,(H,11,13);1-5H,(H,11,14);1-4H,(H,9,10).

What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 1453.61 g/mol, XLogP of 12.46, 4 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(triazol-2-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 4-bromo-6-(triazol-2-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 158400676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).