5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C91H90BIN8O15S2 — CID 159373962

About 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159373962) has the molecular formula C91H90BIN8O15S2 and a molecular weight of 1737.61 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 159373962
• Molecular Formula: C91H90BIN8O15S2
• Molecular Weight: 1737.61 g/mol
• Exact Mass: 1736.51
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2=CCOCC2)OC1(C)C.N#Cc1cc(-c2ccnc3c2C=C(C2=CCOCC2)C3)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(C2=CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
• InChI: InChI=1S/C30H27N3O5S.C25H20IN3O4S.C25H24N2O3.C11H19BO3/c31-20-23-18-22(6-7-29(23)38-24-11-16-37-17-12-24)26-8-13-32-30-27(26)19-28(21-9-14-36-15-10-21)33(30)39(34,35)25-4-2-1-3-5-25;26-24-15-22-21(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;26-16-20-13-18(1-2-25(20)30-21-6-11-29-12-7-21)22-3-8-27-24-15-19(14-23(22)24)17-4-9-28-10-5-17;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-9,13,18-19,24H,10-12,14-17H2;1-8,11,14-15,19H,9-10,12-13H2;1-4,8,13-14,21H,5-7,9-12,15H2;5H,6-8H2,1-4H3
• InChIKey: LKBSFEONMCUQBO-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 289.71 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1737.61
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159373962) is 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCOCC2)OC1(C)C.N#Cc1cc(-c2ccnc3c2C=C(C2=CCOCC2)C3)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(C2=CCOCC2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is LKBSFEONMCUQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5S.C25H20IN3O4S.C25H24N2O3.C11H19BO3/c31-20-23-18-22(6-7-29(23)38-24-11-16-37-17-12-24)26-8-13-32-30-27(26)19-28(21-9-14-36-15-10-21)33(30)39(34,35)25-4-2-1-3-5-25;26-24-15-22-21(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;26-16-20-13-18(1-2-25(20)30-21-6-11-29-12-7-21)22-3-8-27-24-15-19(14-23(22)24)17-4-9-28-10-5-17;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-9,13,18-19,24H,10-12,14-17H2;1-8,11,14-15,19H,9-10,12-13H2;1-4,8,13-14,21H,5-7,9-12,15H2;5H,6-8H2,1-4H3.

What are the key properties of 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1737.61 g/mol, XLogP of 16.58, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159373962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).