1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane

C89H70BrF2I3N8O9S3Si — CID 157368408

About 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane

1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane (PubChem CID 157368408) has the molecular formula C89H70BrF2I3N8O9S3Si and a molecular weight of 2018.48 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane
• PubChem CID: 157368408
• Molecular Formula: C89H70BrF2I3N8O9S3Si
• Molecular Weight: 2018.48 g/mol
• Exact Mass: 2016.05
• IUPAC Name: 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)n1cc(Br)c2cc(-c3ccccc3Oc3ccccc3)cnc21.COc1ccccc1-c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3Oc3ccccc3)cnc21
• InChI: InChI=1S/C25H27BrN2OSi.C25H17IN2O3S.C20H15IN2O3S.C19H11F2IN2O2S/c1-25(2,3)30(4,5)28-17-22(26)21-15-18(16-27-24(21)28)20-13-9-10-14-23(20)29-19-11-7-6-8-12-19;26-23-17-28(32(29,30)20-11-5-2-6-12-20)25-22(23)15-18(16-27-25)21-13-7-8-14-24(21)31-19-9-3-1-4-10-19;1-26-19-10-6-5-9-16(19)14-11-17-18(21)13-23(20(17)22-12-14)27(24,25)15-7-3-2-4-8-15;20-13-6-7-15(17(21)9-13)12-8-16-18(22)11-24(19(16)23-10-12)27(25,26)14-4-2-1-3-5-14/h6-17H,1-5H3;1-17H;2-13H,1H3;1-11H
• InChIKey: BJLPYYZTMKFSDH-UHFFFAOYSA-N
• XLogP: 23.83
• TPSA: 201.39 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.48
LogP ≤ 5	23.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane?

The IUPAC name of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane (CID 157368408) is 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane?

The canonical SMILES for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)n1cc(Br)c2cc(-c3ccccc3Oc3ccccc3)cnc21.COc1ccccc1-c1cnc2c(c1)c(I)cn2S(=O)(=O)c1ccccc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3F)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccccc3Oc3ccccc3)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane?

The InChIKey is BJLPYYZTMKFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2OSi.C25H17IN2O3S.C20H15IN2O3S.C19H11F2IN2O2S/c1-25(2,3)30(4,5)28-17-22(26)21-15-18(16-27-24(21)28)20-13-9-10-14-23(20)29-19-11-7-6-8-12-19;26-23-17-28(32(29,30)20-11-5-2-6-12-20)25-22(23)15-18(16-27-25)21-13-7-8-14-24(21)31-19-9-3-1-4-10-19;1-26-19-10-6-5-9-16(19)14-11-17-18(21)13-23(20(17)22-12-14)27(24,25)15-7-3-2-4-8-15;20-13-6-7-15(17(21)9-13)12-8-16-18(22)11-24(19(16)23-10-12)27(25,26)14-4-2-1-3-5-14/h6-17H,1-5H3;1-17H;2-13H,1H3;1-11H.

What are the key properties of 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane?

1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane has a molecular weight of 2018.48 g/mol, XLogP of 23.83, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridine;[3-bromo-5-(2-phenoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]-tert-butyl-dimethylsilane is sourced from PubChem (CID 157368408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).