4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile

C27H21Br3IN9O — CID 158964906

About 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile

4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile (PubChem CID 158964906) has the molecular formula C27H21Br3IN9O and a molecular weight of 854.14 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile.

Molecular Properties

• Compound Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile
• PubChem CID: 158964906
• Molecular Formula: C27H21Br3IN9O
• Molecular Weight: 854.14 g/mol
• Exact Mass: 850.85
• IUPAC Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile
• SMILES: Brc1ccnc2[nH]ccc12.N#CCI.N#CCn1ccc2c(Br)ccnc21.NC(=O)Cn1ccc2c(Br)ccnc21
• InChI: InChI=1S/C9H8BrN3O.C9H6BrN3.C7H5BrN2.C2H2IN/c10-7-1-3-12-9-6(7)2-4-13(9)5-8(11)14;10-8-1-4-12-9-7(8)2-5-13(9)6-3-11;8-6-2-4-10-7-5(6)1-3-9-7;3-1-2-4/h1-4H,5H2,(H2,11,14);1-2,4-5H,6H2;1-4H,(H,9,10);1H2
• InChIKey: JNBQXPCIYWIUPF-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 154.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.14
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile?

The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile (CID 158964906) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile.

What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile?

The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile is Brc1ccnc2[nH]ccc12.N#CCI.N#CCn1ccc2c(Br)ccnc21.NC(=O)Cn1ccc2c(Br)ccnc21.

What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile?

The InChIKey is JNBQXPCIYWIUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O.C9H6BrN3.C7H5BrN2.C2H2IN/c10-7-1-3-12-9-6(7)2-4-13(9)5-8(11)14;10-8-1-4-12-9-7(8)2-5-13(9)6-3-11;8-6-2-4-10-7-5(6)1-3-9-7;3-1-2-4/h1-4H,5H2,(H2,11,14);1-2,4-5H,6H2;1-4H,(H,9,10);1H2.

What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile?

4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile has a molecular weight of 854.14 g/mol, XLogP of 6.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetamide;2-(4-bromopyrrolo[2,3-b]pyridin-1-yl)acetonitrile;2-iodoacetonitrile is sourced from PubChem (CID 158964906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).