1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C82H67Br2IN16O10S3 — CID 158918112

About 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158918112) has the molecular formula C82H67Br2IN16O10S3 and a molecular weight of 1819.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158918112
• Molecular Formula: C82H67Br2IN16O10S3
• Molecular Weight: 1819.45 g/mol
• Exact Mass: 1816.18
• IUPAC Name: 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cn1.Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cn1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21
• InChI: InChI=1S/C29H25N5O4S.C23H21N5O2.C17H13BrN4O2S.C13H8BrIN2O2S/c1-33-19-22(18-32-33)27-16-26-25(9-12-31-29(26)34(27)39(35,36)24-5-3-2-4-6-24)20-7-8-28(21(15-20)17-30)38-23-10-13-37-14-11-23;1-28-14-17(13-26-28)21-11-20-19(4-7-25-23(20)27-21)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18;1-21-11-12(10-20-21)16-9-14-15(18)7-8-19-17(14)22(16)25(23,24)13-5-3-2-4-6-13;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h2-9,12,15-16,18-19,23H,10-11,13-14H2,1H3;2-4,7,10-11,13-14,18H,5-6,8-9H2,1H3,(H,25,27);2-11H,1H3;1-8H
• InChIKey: JHMJGXXWEIQSIK-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 322.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1819.45
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158918112) is 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)cn1.Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)cn1.Cn1cc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cn1.O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is JHMJGXXWEIQSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S.C23H21N5O2.C17H13BrN4O2S.C13H8BrIN2O2S/c1-33-19-22(18-32-33)27-16-26-25(9-12-31-29(26)34(27)39(35,36)24-5-3-2-4-6-24)20-7-8-28(21(15-20)17-30)38-23-10-13-37-14-11-23;1-28-14-17(13-26-28)21-11-20-19(4-7-25-23(20)27-21)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18;1-21-11-12(10-20-21)16-9-14-15(18)7-8-19-17(14)22(16)25(23,24)13-5-3-2-4-6-13;14-11-6-7-16-13-10(11)8-12(15)17(13)20(18,19)9-4-2-1-3-5-9/h2-9,12,15-16,18-19,23H,10-11,13-14H2,1H3;2-4,7,10-11,13-14,18H,5-6,8-9H2,1H3,(H,25,27);2-11H,1H3;1-8H.

What are the key properties of 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1819.45 g/mol, XLogP of 15.91, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromo-2-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-4-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158918112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).