5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane

C45H33Br3ClF3N6O6 — CID 158059682

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane (PubChem CID 158059682) has the molecular formula C45H33Br3ClF3N6O6 and a molecular weight of 1085.95 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane
• PubChem CID: 158059682
• Molecular Formula: C45H33Br3ClF3N6O6
• Molecular Weight: 1085.95 g/mol
• Exact Mass: 1081.97
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane
• SMILES: Brc1cnc2[nH]ccc2c1.C.COc1cccc(C(=O)Cl)c1F.COc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12
• InChI: InChI=1S/C15H10BrFN2O2.C14H8BrFN2O2.C8H6ClFO2.C7H5BrN2.CH4/c1-21-12-4-2-3-9(13(12)17)14(20)11-7-19-15-10(11)5-8(16)6-18-15;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16;1-12-6-4-2-3-5(7(6)10)8(9)11;8-6-3-5-1-2-9-7(5)10-4-6;/h2-7H,1H3,(H,18,19);1-6,19H,(H,17,18);2-4H,1H3;1-4H,(H,9,10);1H4
• InChIKey: FKMIGZKWQBFDOJ-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 175.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.95
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane (CID 158059682) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane is Brc1cnc2[nH]ccc2c1.C.COc1cccc(C(=O)Cl)c1F.COc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(Br)cc12.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane?

The InChIKey is FKMIGZKWQBFDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2.C14H8BrFN2O2.C8H6ClFO2.C7H5BrN2.CH4/c1-21-12-4-2-3-9(13(12)17)14(20)11-7-19-15-10(11)5-8(16)6-18-15;15-7-4-9-10(6-18-14(9)17-5-7)13(20)8-2-1-3-11(19)12(8)16;1-12-6-4-2-3-5(7(6)10)8(9)11;8-6-3-5-1-2-9-7(5)10-4-6;/h2-7H,1H3,(H,18,19);1-6,19H,(H,17,18);2-4H,1H3;1-4H,(H,9,10);1H4.

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane?

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane has a molecular weight of 1085.95 g/mol, XLogP of 12.28, 7 rotatable bonds, 4 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;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-hydroxyphenyl)methanone;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;2-fluoro-3-methoxybenzoyl chloride;methane is sourced from PubChem (CID 158059682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).