1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline

C45H37Br3I2N8O2 — CID 161413608

About 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline

1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline (PubChem CID 161413608) has the molecular formula C45H37Br3I2N8O2 and a molecular weight of 1215.36 g/mol. Its IUPAC name is 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline
• PubChem CID: 161413608
• Molecular Formula: C45H37Br3I2N8O2
• Molecular Weight: 1215.36 g/mol
• Exact Mass: 1211.87
• IUPAC Name: 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline
• SMILES: Brc1ccc2cc(I)[nH]c2n1.C#Cc1ccc(N(C)C)cc1.CC(=O)n1c(C#Cc2ccc(N(C)C)cc2)cc2ccc(Br)nc21.CC(=O)n1c(I)cc2ccc(Br)nc21
• InChI: InChI=1S/C19H16BrN3O.C10H11N.C9H6BrIN2O.C7H4BrIN2/c1-13(24)23-17(12-15-7-11-18(20)21-19(15)23)10-6-14-4-8-16(9-5-14)22(2)3;1-4-9-5-7-10(8-6-9)11(2)3;1-5(14)13-8(11)4-6-2-3-7(10)12-9(6)13;8-5-2-1-4-3-6(9)11-7(4)10-5/h4-5,7-9,11-12H,1-3H3;1,5-8H,2-3H3;2-4H,1H3;1-3H,(H,10,11)
• InChIKey: VVUGSAQUFVCBPG-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 104.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.36
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline?

The IUPAC name of 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline (CID 161413608) is 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline.

What is the SMILES notation for 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline?

The canonical SMILES for 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline is Brc1ccc2cc(I)[nH]c2n1.C#Cc1ccc(N(C)C)cc1.CC(=O)n1c(C#Cc2ccc(N(C)C)cc2)cc2ccc(Br)nc21.CC(=O)n1c(I)cc2ccc(Br)nc21.

What is the InChIKey of 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline?

The InChIKey is VVUGSAQUFVCBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O.C10H11N.C9H6BrIN2O.C7H4BrIN2/c1-13(24)23-17(12-15-7-11-18(20)21-19(15)23)10-6-14-4-8-16(9-5-14)22(2)3;1-4-9-5-7-10(8-6-9)11(2)3;1-5(14)13-8(11)4-6-2-3-7(10)12-9(6)13;8-5-2-1-4-3-6(9)11-7(4)10-5/h4-5,7-9,11-12H,1-3H3;1,5-8H,2-3H3;2-4H,1H3;1-3H,(H,10,11).

What are the key properties of 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline?

1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline has a molecular weight of 1215.36 g/mol, XLogP of 11.65, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-2-[2-[4-(dimethylamino)phenyl]ethynyl]pyrrolo[2,3-b]pyridin-1-yl]ethanone;6-bromo-2-iodo-1H-pyrrolo[2,3-b]pyridine;1-(6-bromo-2-iodopyrrolo[2,3-b]pyridin-1-yl)ethanone;4-ethynyl-N,N-dimethylaniline is sourced from PubChem (CID 161413608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).