(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol

C₉₅H₇₃Br₂F₅N₁₀O₁₃S₃ — CID 158868223

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol (PubChem CID 158868223) has the molecular formula C₉₅H₇₃Br₂F₅N₁₀O₁₃S₃ and a molecular weight of 1913.68 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol.

Molecular Properties

• Compound Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
• PubChem CID: 158868223
• Molecular Formula: C₉₅H₇₃Br₂F₅N₁₀O₁₃S₃
• Molecular Weight: 1913.68 g/mol
• Exact Mass: 1910.28
• IUPAC Name: (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
• SMILES: COc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4cccs4)cc23)c1F.COc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)c1F.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3cccs3)cc12.Oc1cccc(Cc2c[nH]c3ncc(-c4cccs4)cc23)c1F
• InChI: InChI=1S/C24H21FN2O4S.C20H18BrFN2O4.C18H11FN2O2S.C18H13FN2OS.C15H10BrFN2O2/c1-24(2,3)31-23(29)27-13-17(21(28)15-7-5-8-18(30-4)20(15)25)16-11-14(12-26-22(16)27)19-9-6-10-32-19;1-20(2,3)28-19(26)24-10-14(13-8-11(21)9-23-18(13)24)17(25)12-6-5-7-15(27-4)16(12)22;19-16-11(3-1-4-14(16)22)17(23)13-9-21-18-12(13)7-10(8-20-18)15-5-2-6-24-15;19-17-11(3-1-4-15(17)22)7-12-9-20-18-14(12)8-13(10-21-18)16-5-2-6-23-16;1-21-12-4-2-3-9(13(12)17)14(20)11-7-19-15-10(11)5-8(16)6-18-15/h5-13H,1-4H3;5-10H,1-4H3;1-9,22H,(H,20,21);1-6,8-10,22H,7H2,(H,20,21);2-7H,1H3,(H,18,19)
• InChIKey: JBNBOIRPPAWKMP-UHFFFAOYSA-N
• XLogP: 23.69
• TPSA: 310.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.68
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol?

The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol (CID 158868223) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol.

What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol?

The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol is COc1cccc(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.COc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4cccs4)cc23)c1F.COc1cccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)c1F.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3cccs3)cc12.Oc1cccc(Cc2c[nH]c3ncc(-c4cccs4)cc23)c1F.

What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol?

The InChIKey is JBNBOIRPPAWKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S.C20H18BrFN2O4.C18H11FN2O2S.C18H13FN2OS.C15H10BrFN2O2/c1-24(2,3)31-23(29)27-13-17(21(28)15-7-5-8-18(30-4)20(15)25)16-11-14(12-26-22(16)27)19-9-6-10-32-19;1-20(2,3)28-19(26)24-10-14(13-8-11(21)9-23-18(13)24)17(25)12-6-5-7-15(27-4)16(12)22;19-16-11(3-1-4-14(16)22)17(23)13-9-21-18-12(13)7-10(8-20-18)15-5-2-6-24-15;19-17-11(3-1-4-15(17)22)7-12-9-20-18-14(12)8-13(10-21-18)16-5-2-6-23-16;1-21-12-4-2-3-9(13(12)17)14(20)11-7-19-15-10(11)5-8(16)6-18-15/h5-13H,1-4H3;5-10H,1-4H3;1-9,22H,(H,20,21);1-6,8-10,22H,7H2,(H,20,21);2-7H,1H3,(H,18,19).

What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol?

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol has a molecular weight of 1913.68 g/mol, XLogP of 23.69, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(2-fluoro-3-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(2-fluoro-3-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(2-fluoro-3-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;2-fluoro-3-[(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol is sourced from PubChem (CID 158868223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158868223 — identifiers, structure, computed properties (public domain)

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