(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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane

C100H91Br2F5N10O14S3 — CID 157177741

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane

(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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane (PubChem CID 157177741) has the molecular formula C100H91Br2F5N10O14S3 and a molecular weight of 2007.88 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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane.

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane
• PubChem CID: 157177741
• Molecular Formula: C100H91Br2F5N10O14S3
• Molecular Weight: 2007.88 g/mol
• Exact Mass: 2004.42
• 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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane
• SMILES: C.C.C.C.C.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.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3cccs3)cc12
• InChI: InChI=1S/C24H21FN2O4S.C20H18BrFN2O4.2C18H11FN2O2S.C15H10BrFN2O2.5CH4/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;2*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;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;2*1-9,22H,(H,20,21);2-7H,1H3,(H,18,19);5*1H4
• InChIKey: AOFFHSBZKVTBTK-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 327.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.88
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane?

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane (CID 157177741) 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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane.

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane?

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane is C.C.C.C.C.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.O=C(c1cccc(O)c1F)c1c[nH]c2ncc(-c3cccs3)cc12.

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane?

The InChIKey is AOFFHSBZKVTBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S.C20H18BrFN2O4.2C18H11FN2O2S.C15H10BrFN2O2.5CH4/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;2*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;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;2*1-9,22H,(H,20,21);2-7H,1H3,(H,18,19);5*1H4.

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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane?

(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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane has a molecular weight of 2007.88 g/mol, XLogP of 26.51, 16 rotatable bonds, 5 hydrogen bond donors, and 24 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;bis((2-fluoro-3-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone);methane is sourced from PubChem (CID 157177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).