5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)

C117H125B2Br3IN11O17S2 — CID 157342216

About 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)

5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane) (PubChem CID 157342216) has the molecular formula C117H125B2Br3IN11O17S2 and a molecular weight of 2409.72 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane).

Molecular Properties

• Compound Name: 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)
• PubChem CID: 157342216
• Molecular Formula: C117H125B2Br3IN11O17S2
• Molecular Weight: 2409.72 g/mol
• Exact Mass: 2405.55
• IUPAC Name: 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)
• SMILES: Brc1ccc(Br)cc1.Brc1ccc(N2CC3(COC3)C2)cc1.C1NCC12COC2.CC1(C)OB(c2ccc(N3CC4(COC4)C3)cc2)OC1(C)C.CC1(C)OB(c2ccc(N3CC4(COC4)C3)cc2)OC1(C)C.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CC5(COC5)C4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1
• InChI: InChI=1S/C36H32N4O5S.C25H20IN3O4S.2C17H24BNO3.C11H12BrNO.C6H4Br2.C5H9NO/c37-20-27-18-26(8-11-34(27)45-29-13-16-43-17-14-29)31-12-15-38-35-32(31)19-33(40(35)46(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-21-36(22-39)23-44-24-36;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;2*1-15(2)16(3,4)22-18(21-15)13-5-7-14(8-6-13)19-9-17(10-19)11-20-12-17;12-9-1-3-10(4-2-9)13-5-11(6-13)7-14-8-11;7-5-1-2-6(8)4-3-5;1-5(2-6-1)3-7-4-5/h1-12,15,18-19,29H,13-14,16-17,21-24H2;1-8,11,14-15,19H,9-10,12-13H2;2*5-8H,9-12H2,1-4H3;1-4H,5-8H2;1-4H;6H,1-4H2
• InChIKey: BGNKQULCZMJVMX-UHFFFAOYSA-N
• XLogP: 19.60
• TPSA: 296.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.72
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'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-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)?

The IUPAC name of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane) (CID 157342216) is 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane).

What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)?

The canonical SMILES for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane) is Brc1ccc(Br)cc1.Brc1ccc(N2CC3(COC3)C2)cc1.C1NCC12COC2.CC1(C)OB(c2ccc(N3CC4(COC4)C3)cc2)OC1(C)C.CC1(C)OB(c2ccc(N3CC4(COC4)C3)cc2)OC1(C)C.N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CC5(COC5)C4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2cc(I)n3S(=O)(=O)c2ccccc2)ccc1OC1CCOCC1.

What is the InChIKey of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)?

The InChIKey is BGNKQULCZMJVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O5S.C25H20IN3O4S.2C17H24BNO3.C11H12BrNO.C6H4Br2.C5H9NO/c37-20-27-18-26(8-11-34(27)45-29-13-16-43-17-14-29)31-12-15-38-35-32(31)19-33(40(35)46(41,42)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-21-36(22-39)23-44-24-36;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;2*1-15(2)16(3,4)22-18(21-15)13-5-7-14(8-6-13)19-9-17(10-19)11-20-12-17;12-9-1-3-10(4-2-9)13-5-11(6-13)7-14-8-11;7-5-1-2-6(8)4-3-5;1-5(2-6-1)3-7-4-5/h1-12,15,18-19,29H,13-14,16-17,21-24H2;1-8,11,14-15,19H,9-10,12-13H2;2*5-8H,9-12H2,1-4H3;1-4H,5-8H2;1-4H;6H,1-4H2.

What are the key properties of 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane)?

5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane) has a molecular weight of 2409.72 g/mol, XLogP of 19.60, 17 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(benzenesulfonyl)-2-iodopyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[1-(benzenesulfonyl)-2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-(4-bromophenyl)-2-oxa-6-azaspiro[3.3]heptane;1,4-dibromobenzene;2-oxa-6-azaspiro[3.3]heptane;bis(6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxa-6-azaspiro[3.3]heptane) is sourced from PubChem (CID 157342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).