bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol

C117H86BCl5F6I3N13O15S3 — CID 159041995

About bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol

bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol (PubChem CID 159041995) has the molecular formula C117H86BCl5F6I3N13O15S3 and a molecular weight of 2693.03 g/mol. Its IUPAC name is bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol.

Molecular Properties

• Compound Name: bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol
• PubChem CID: 159041995
• Molecular Formula: C117H86BCl5F6I3N13O15S3
• Molecular Weight: 2693.03 g/mol
• Exact Mass: 2689.11
• IUPAC Name: bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol
• SMILES: CO.Clc1cnc2[nH]cc(I)c2c1.O=C(CCc1cccc(-c2c[nH]c3ncc(Cl)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21
• InChI: InChI=1S/C34H24ClF2N3O4S.C28H20ClF2N3O2.C21H18BF2NO4.2C13H8ClIN2O2S.C7H4ClIN2.CH4O/c35-25-18-28-29(21-40(33(28)38-19-25)45(43,44)26-8-2-1-3-9-26)24-7-4-6-22(16-24)12-14-32(41)27-10-5-15-39(34(27)42)20-23-11-13-30(36)31(37)17-23;29-20-13-22-23(15-33-27(22)32-14-20)19-4-1-3-17(11-19)7-9-26(35)21-5-2-10-34(28(21)36)16-18-6-8-24(30)25(31)12-18;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;2*14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;8-4-1-5-6(9)3-11-7(5)10-2-4;1-2/h1-11,13,15-19,21H,12,14,20H2;1-6,8,10-15H,7,9,16H2,(H,32,33);1-6,8,10-12,28-29H,7,9,13H2;2*1-8H;1-3H,(H,10,11);2H,1H3
• InChIKey: JWEGAGVNIDKJRJ-UHFFFAOYSA-N
• XLogP: 24.25
• TPSA: 391.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2693.03
LogP ≤ 5	24.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol?

The IUPAC name of bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol (CID 159041995) is bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol.

What is the SMILES notation for bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol?

The canonical SMILES for bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol is CO.Clc1cnc2[nH]cc(I)c2c1.O=C(CCc1cccc(-c2c[nH]c3ncc(Cl)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=C(CCc1cccc(B(O)O)c1)c1cccn(Cc2ccc(F)c(F)c2)c1=O.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Cl)cnc21.

What is the InChIKey of bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol?

The InChIKey is JWEGAGVNIDKJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF2N3O4S.C28H20ClF2N3O2.C21H18BF2NO4.2C13H8ClIN2O2S.C7H4ClIN2.CH4O/c35-25-18-28-29(21-40(33(28)38-19-25)45(43,44)26-8-2-1-3-9-26)24-7-4-6-22(16-24)12-14-32(41)27-10-5-15-39(34(27)42)20-23-11-13-30(36)31(37)17-23;29-20-13-22-23(15-33-27(22)32-14-20)19-4-1-3-17(11-19)7-9-26(35)21-5-2-10-34(28(21)36)16-18-6-8-24(30)25(31)12-18;23-18-8-6-15(12-19(18)24)13-25-10-2-5-17(21(25)27)20(26)9-7-14-3-1-4-16(11-14)22(28)29;2*14-9-6-11-12(15)8-17(13(11)16-7-9)20(18,19)10-4-2-1-3-5-10;8-4-1-5-6(9)3-11-7(5)10-2-4;1-2/h1-11,13,15-19,21H,12,14,20H2;1-6,8,10-15H,7,9,16H2,(H,32,33);1-6,8,10-12,28-29H,7,9,13H2;2*1-8H;1-3H,(H,10,11);2H,1H3.

What are the key properties of bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol?

bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol has a molecular weight of 2693.03 g/mol, XLogP of 24.25, 27 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(benzenesulfonyl)-5-chloro-3-iodopyrrolo[2,3-b]pyridine);3-[3-[3-[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;5-chloro-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-[3-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]propanoyl]-1-[(3,4-difluorophenyl)methyl]pyridin-2-one;[3-[3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-oxopropyl]phenyl]boronic acid;methanol is sourced from PubChem (CID 159041995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).