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

C69H61BBr3ClI2N8O12S3 — CID 160537112

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

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 160537112) has the molecular formula C69H61BBr3ClI2N8O12S3 and a molecular weight of 1830.28 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 160537112
• Molecular Formula: C69H61BBr3ClI2N8O12S3
• Molecular Weight: 1830.28 g/mol
• Exact Mass: 1825.90
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: Brc1cnc2[nH]cc(I)c2c1.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)ccc1OC1CCOCC1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21
• InChI: InChI=1S/C25H20BrN3O4S.C18H24BNO4.C13H8BrIN2O2S.C7H4BrIN2.C6H5ClO2S/c26-19-13-22-23(16-29(25(22)28-15-19)34(30,31)21-4-2-1-3-5-21)17-6-7-24(18(12-17)14-27)33-20-8-10-32-11-9-20;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;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;7-10(8,9)6-4-2-1-3-5-6/h1-7,12-13,15-16,20H,8-11H2;5-6,11,15H,7-10H2,1-4H3;1-8H;1-3H,(H,10,11);1-5H
• InChIKey: QWHLBYXKOHIHHZ-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 269.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.28
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 160537112) is 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

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

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is Brc1cnc2[nH]cc(I)c2c1.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)ccc1OC1CCOCC1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)cnc21.

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

The InChIKey is QWHLBYXKOHIHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4S.C18H24BNO4.C13H8BrIN2O2S.C7H4BrIN2.C6H5ClO2S/c26-19-13-22-23(16-29(25(22)28-15-19)34(30,31)21-4-2-1-3-5-21)17-6-7-24(18(12-17)14-27)33-20-8-10-32-11-9-20;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;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;7-10(8,9)6-4-2-1-3-5-6/h1-7,12-13,15-16,20H,8-11H2;5-6,11,15H,7-10H2,1-4H3;1-8H;1-3H,(H,10,11);1-5H.

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

1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 1830.28 g/mol, XLogP of 15.73, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-3-iodopyrrolo[2,3-b]pyridine;5-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-2-(oxan-4-yloxy)benzonitrile;benzenesulfonyl chloride;5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 160537112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).