[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid

C129H98BBr3Cl10F10N10O21S5 — CID 160647798

About [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid

[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid (PubChem CID 160647798) has the molecular formula C129H98BBr3Cl10F10N10O21S5 and a molecular weight of 3079.62 g/mol. Its IUPAC name is [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid.

Molecular Properties

• Compound Name: [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid
• PubChem CID: 160647798
• Molecular Formula: C129H98BBr3Cl10F10N10O21S5
• Molecular Weight: 3079.62 g/mol
• Exact Mass: 3069.99
• IUPAC Name: [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid
• SMILES: Brc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.O=C(Cl)c1c(Cl)cccc1Cl.OB(O)c1ccc(Cl)cc1
• InChI: InChI=1S/C31H21Cl3F2N2O4S.C25H17BrCl2F2N2O4S.C24H19ClF2N2O3S.C18H15BrF2N2O3S.C11H12F2O4S.C7H5BrN2.C7H3Cl3O.C6H6BClO2/c1-2-12-43(41,42)16-18-8-11-25(35)27(28(18)36)29(39)22-15-38(31(40)26-23(33)4-3-5-24(26)34)30-21(22)13-19(14-37-30)17-6-9-20(32)10-7-17;1-2-8-37(35,36)12-13-6-7-19(29)21(22(13)30)23(33)16-11-32(24-15(16)9-14(26)10-31-24)25(34)20-17(27)4-3-5-18(20)28;1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;1-2-5-27(25,26)9-10-3-4-14(20)15(16(10)21)17(24)13-8-23-18-12(13)6-11(19)7-22-18;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15;8-6-3-5-1-2-9-7(5)10-4-6;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h3-11,13-15H,2,12,16H2,1H3;3-7,9-11H,2,8,12H2,1H3;3-8,10-12H,2,9,13H2,1H3,(H,28,29);3-4,6-8H,2,5,9H2,1H3,(H,22,23);3-4H,2,5-6H2,1H3,(H,14,15);1-4H,(H,9,10);1-3H;1-4,9-10H
• InChIKey: RKABPYYFJMWDTQ-UHFFFAOYSA-N
• XLogP: 32.40
• TPSA: 489.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 35
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3079.62
LogP ≤ 5	32.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?

The IUPAC name of [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid (CID 160647798) is [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid.

What is the SMILES notation for [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?

The canonical SMILES for [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid is Brc1cnc2[nH]ccc2c1.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)O)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F.CCCS(=O)(=O)Cc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F.O=C(Cl)c1c(Cl)cccc1Cl.OB(O)c1ccc(Cl)cc1.

What is the InChIKey of [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?

The InChIKey is RKABPYYFJMWDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl3F2N2O4S.C25H17BrCl2F2N2O4S.C24H19ClF2N2O3S.C18H15BrF2N2O3S.C11H12F2O4S.C7H5BrN2.C7H3Cl3O.C6H6BClO2/c1-2-12-43(41,42)16-18-8-11-25(35)27(28(18)36)29(39)22-15-38(31(40)26-23(33)4-3-5-24(26)34)30-21(22)13-19(14-37-30)17-6-9-20(32)10-7-17;1-2-8-37(35,36)12-13-6-7-19(29)21(22(13)30)23(33)16-11-32(24-15(16)9-14(26)10-31-24)25(34)20-17(27)4-3-5-18(20)28;1-2-9-33(31,32)13-15-5-8-20(26)21(22(15)27)23(30)19-12-29-24-18(19)10-16(11-28-24)14-3-6-17(25)7-4-14;1-2-5-27(25,26)9-10-3-4-14(20)15(16(10)21)17(24)13-8-23-18-12(13)6-11(19)7-22-18;1-2-5-18(16,17)6-7-3-4-8(12)9(10(7)13)11(14)15;8-6-3-5-1-2-9-7(5)10-4-6;8-4-2-1-3-5(9)6(4)7(10)11;8-6-3-1-5(2-4-6)7(9)10/h3-11,13-15H,2,12,16H2,1H3;3-7,9-11H,2,8,12H2,1H3;3-8,10-12H,2,9,13H2,1H3,(H,28,29);3-4,6-8H,2,5,9H2,1H3,(H,22,23);3-4H,2,5-6H2,1H3,(H,14,15);1-4H,(H,9,10);1-3H;1-4,9-10H.

What are the key properties of [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid?

[5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid has a molecular weight of 3079.62 g/mol, XLogP of 32.40, 35 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;5-bromo-1H-pyrrolo[2,3-b]pyridine;(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;(4-chlorophenyl)boronic acid;[5-(4-chlorophenyl)-1-(2,6-dichlorobenzoyl)pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]methanone;2,6-dichlorobenzoyl chloride;2,6-difluoro-3-(propylsulfonylmethyl)benzoic acid is sourced from PubChem (CID 160647798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).