5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C57H54BBrN10O2 — CID 164984709

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 164984709) has the molecular formula C57H54BBrN10O2 and a molecular weight of 1001.84 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 164984709
• Molecular Formula: C57H54BBrN10O2
• Molecular Weight: 1001.84 g/mol
• Exact Mass: 1000.37
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: Brc1cnc2[nH]ccc2c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4[nH]ccc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1
• InChI: InChI=1S/C25H19N5.C24H26BN3O2.C7H5BrN2.CH4/c1-16(17-5-3-2-4-6-17)30-24-21(13-26)15-28-23-8-7-18(12-22(23)24)20-11-19-9-10-27-25(19)29-14-20;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;8-6-3-5-1-2-9-7(5)10-4-6;/h2-12,14-16H,1H3,(H,27,29)(H,28,30);6-13,15-16H,1-5H3,(H,27,28);1-4H,(H,9,10);1H4
• InChIKey: FZJOSHYPFORCJQ-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 173.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.84
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 164984709) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is Brc1cnc2[nH]ccc2c1.C.CC(Nc1c(C#N)cnc2ccc(-c3cnc4[nH]ccc4c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is FZJOSHYPFORCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5.C24H26BN3O2.C7H5BrN2.CH4/c1-16(17-5-3-2-4-6-17)30-24-21(13-26)15-28-23-8-7-18(12-22(23)24)20-11-19-9-10-27-25(19)29-14-20;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;8-6-3-5-1-2-9-7(5)10-4-6;/h2-12,14-16H,1H3,(H,27,29)(H,28,30);6-13,15-16H,1-5H3,(H,27,28);1-4H,(H,9,10);1H4.

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1001.84 g/mol, XLogP of 13.36, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrrolo[2,3-b]pyridine;methane;4-(1-phenylethylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 164984709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).