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

C94H84BBr2ClIN11O16S4 — CID 160885896

About 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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 160885896) has the molecular formula C94H84BBr2ClIN11O16S4 and a molecular weight of 2085.01 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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: 160885896
• Molecular Formula: C94H84BBr2ClIN11O16S4
• Molecular Weight: 2085.01 g/mol
• Exact Mass: 2081.22
• IUPAC Name: 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: Brc1ccnc2[nH]ccc12.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21
• InChI: InChI=1S/C25H20IN3O4S.C25H21N3O4S.C18H24BNO4.C13H9BrN2O2S.C7H5BrN2.C6H5ClO2S/c26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19;26-17-19-16-18(6-7-24(19)32-20-10-14-31-15-11-20)22-8-12-27-25-23(22)9-13-28(25)33(29,30)21-4-2-1-3-5-21;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;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;8-6-2-4-10-7-5(6)1-3-9-7;7-10(8,9)6-4-2-1-3-5-6/h1-8,11,14-15,19H,9-10,12-13H2;1-9,12-13,16,20H,10-11,14-15H2;5-6,11,15H,7-10H2,1-4H3;1-9H;1-4H,(H,9,10);1-5H
• InChIKey: SNPYCBGVHXZCQI-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 363.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.01
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	1
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 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 160885896) is 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-1H-pyrrolo[2,3-b]pyridine;2-(oxan-4-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is Brc1ccnc2[nH]ccc12.CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.O=S(=O)(Cl)c1ccccc1.O=S(=O)(c1ccccc1)n1ccc2c(Br)ccnc21.

What is the InChIKey of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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 SNPYCBGVHXZCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20IN3O4S.C25H21N3O4S.C18H24BNO4.C13H9BrN2O2S.C7H5BrN2.C6H5ClO2S/c26-24-15-22-21(8-11-28-25(22)29(24)34(30,31)20-4-2-1-3-5-20)17-6-7-23(18(14-17)16-27)33-19-9-12-32-13-10-19;26-17-19-16-18(6-7-24(19)32-20-10-14-31-15-11-20)22-8-12-27-25-23(22)9-13-28(25)33(29,30)21-4-2-1-3-5-21;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;14-12-6-8-15-13-11(12)7-9-16(13)19(17,18)10-4-2-1-3-5-10;8-6-2-4-10-7-5(6)1-3-9-7;7-10(8,9)6-4-2-1-3-5-6/h1-8,11,14-15,19H,9-10,12-13H2;1-9,12-13,16,20H,10-11,14-15H2;5-6,11,15H,7-10H2,1-4H3;1-9H;1-4H,(H,9,10);1-5H.

What are the key properties of 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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 2085.01 g/mol, XLogP of 18.73, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine;benzenesulfonyl chloride;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;4-bromo-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 160885896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).