5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C84H69Br3N10O12S2 — CID 159585506

About 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 159585506) has the molecular formula C84H69Br3N10O12S2 and a molecular weight of 1714.38 g/mol. Its IUPAC name is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• PubChem CID: 159585506
• Molecular Formula: C84H69Br3N10O12S2
• Molecular Weight: 1714.38 g/mol
• Exact Mass: 1710.21
• IUPAC Name: 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
• SMILES: Brc1cnc2[nH]ccc2c1.COc1ccc(C(=O)c2c[nH]c3ncc(Br)cc23)cc1.COc1ccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4cccs4)cc23)cc1.COc1ccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)cc1.O=C(c1ccc(O)cc1)c1c[nH]c2ncc(-c3cccs3)cc12
• InChI: InChI=1S/C24H22N2O4S.C20H19BrN2O4.C18H12N2O2S.C15H11BrN2O2.C7H5BrN2/c1-24(2,3)30-23(28)26-14-19(21(27)15-7-9-17(29-4)10-8-15)18-12-16(13-25-22(18)26)20-6-5-11-31-20;1-20(2,3)27-19(25)23-11-16(15-9-13(21)10-22-18(15)23)17(24)12-5-7-14(26-4)8-6-12;21-13-5-3-11(4-6-13)17(22)15-10-20-18-14(15)8-12(9-19-18)16-2-1-7-23-16;1-20-11-4-2-9(3-5-11)14(19)13-8-18-15-12(13)6-10(16)7-17-15;8-6-3-5-1-2-9-7(5)10-4-6/h5-14H,1-4H3;5-11H,1-4H3;1-10,21H,(H,19,20);2-8H,1H3,(H,17,18);1-4H,(H,9,10)
• InChIKey: MJOGBZGLGAKCIV-UHFFFAOYSA-N
• XLogP: 20.73
• TPSA: 290.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1714.38
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The IUPAC name of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 159585506) is 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

What is the SMILES notation for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The canonical SMILES for 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is Brc1cnc2[nH]ccc2c1.COc1ccc(C(=O)c2c[nH]c3ncc(Br)cc23)cc1.COc1ccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(-c4cccs4)cc23)cc1.COc1ccc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ncc(Br)cc23)cc1.O=C(c1ccc(O)cc1)c1c[nH]c2ncc(-c3cccs3)cc12.

What is the InChIKey of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

The InChIKey is MJOGBZGLGAKCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S.C20H19BrN2O4.C18H12N2O2S.C15H11BrN2O2.C7H5BrN2/c1-24(2,3)30-23(28)26-14-19(21(27)15-7-9-17(29-4)10-8-15)18-12-16(13-25-22(18)26)20-6-5-11-31-20;1-20(2,3)27-19(25)23-11-16(15-9-13(21)10-22-18(15)23)17(24)12-5-7-14(26-4)8-6-12;21-13-5-3-11(4-6-13)17(22)15-10-20-18-14(15)8-12(9-19-18)16-2-1-7-23-16;1-20-11-4-2-9(3-5-11)14(19)13-8-18-15-12(13)6-10(16)7-17-15;8-6-3-5-1-2-9-7(5)10-4-6/h5-14H,1-4H3;5-11H,1-4H3;1-10,21H,(H,19,20);2-8H,1H3,(H,17,18);1-4H,(H,9,10).

What are the key properties of 5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?

5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 1714.38 g/mol, XLogP of 20.73, 13 rotatable bonds, 4 hydrogen bond donors, and 21 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)-(4-methoxyphenyl)methanone;tert-butyl 5-bromo-3-(4-methoxybenzoyl)pyrrolo[2,3-b]pyridine-1-carboxylate;tert-butyl 3-(4-methoxybenzoyl)-5-thiophen-2-ylpyrrolo[2,3-b]pyridine-1-carboxylate;(4-hydroxyphenyl)-(5-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 159585506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).