5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C33H28BrN11 — CID 158694502

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 158694502) has the molecular formula C33H28BrN11 and a molecular weight of 658.57 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• PubChem CID: 158694502
• Molecular Formula: C33H28BrN11
• Molecular Weight: 658.57 g/mol
• Exact Mass: 657.17
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
• SMILES: Brc1cnc2[nH]ccc2c1.Cn1ccc2cc(C#N)cnc21.Cn1ccc2cc(CN)cnc21.N#Cc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C9H11N3.C9H7N3.C8H5N3.C7H5BrN2/c2*1-12-3-2-8-4-7(5-10)6-11-9(8)12;9-4-6-3-7-1-2-10-8(7)11-5-6;8-6-3-5-1-2-9-7(5)10-4-6/h2-4,6H,5,10H2,1H3;2-4,6H,1H3;1-3,5H,(H,10,11);1-4H,(H,9,10)
• InChIKey: IGTPPPCLIAMZJB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 166.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 158694502) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Brc1cnc2[nH]ccc2c1.Cn1ccc2cc(C#N)cnc21.Cn1ccc2cc(CN)cnc21.N#Cc1cnc2[nH]ccc2c1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

The InChIKey is IGTPPPCLIAMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3.C9H7N3.C8H5N3.C7H5BrN2/c2*1-12-3-2-8-4-7(5-10)6-11-9(8)12;9-4-6-3-7-1-2-10-8(7)11-5-6;8-6-3-5-1-2-9-7(5)10-4-6/h2-4,6H,5,10H2,1H3;2-4,6H,1H3;1-3,5H,(H,10,11);1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?

5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 658.57 g/mol, XLogP of 6.24, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-b]pyridine-5-carbonitrile;(1-methylpyrrolo[2,3-b]pyridin-5-yl)methanamine;1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 158694502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).