1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate

C146H102FI7N16O22S7 — CID 161007841

About 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate (PubChem CID 161007841) has the molecular formula C146H102FI7N16O22S7 and a molecular weight of 3564.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate
• PubChem CID: 161007841
• Molecular Formula: C146H102FI7N16O22S7
• Molecular Weight: 3564.31 g/mol
• Exact Mass: 3561.87
• IUPAC Name: 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.N#Cc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc4c(c3)OCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccnc3Oc3ccccc3)cnc21
• InChI: InChI=1S/C24H16IN3O3S.C22H17IN2O4S.C21H17IN2O4S.C20H12IN3O2S.C20H13IN2O4S.C20H15IN2O3S.C19H12FIN2O2S/c25-22-16-28(32(29,30)19-10-5-2-6-11-19)23-21(22)14-17(15-27-23)20-12-7-13-26-24(20)31-18-8-3-1-4-9-18;1-2-29-22(26)16-10-8-15(9-11-16)17-12-19-20(23)14-25(21(19)24-13-17)30(27,28)18-6-4-3-5-7-18;1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;21-19-13-24(27(25,26)17-4-2-1-3-5-17)20-18(19)10-16(12-23-20)15-8-6-14(11-22)7-9-15;21-17-11-23(28(24,25)15-4-2-1-3-5-15)20-16(17)8-14(10-22-20)13-6-7-18-19(9-13)27-12-26-18;1-26-16-9-7-14(8-10-16)15-11-18-19(21)13-23(20(18)22-12-15)27(24,25)17-5-3-2-4-6-17;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h1-16H;3-14H,2H2,1H3;3-13H,1-2H3;1-10,12-13H;1-11H,12H2;2-13H,1H3;1-12H
• InChIKey: TWSVNVFIFZPAEA-UHFFFAOYSA-N
• XLogP: 32.94
• TPSA: 482.08 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 28
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3564.31
LogP ≤ 5	32.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate?

The IUPAC name of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate (CID 161007841) is 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate.

What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate?

The canonical SMILES for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate is CCOC(=O)c1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.COc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1OC.N#Cc1ccc(-c2cnc3c(c2)c(I)cn3S(=O)(=O)c2ccccc2)cc1.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc(F)cc3)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3ccc4c(c3)OCO4)cnc21.O=S(=O)(c1ccccc1)n1cc(I)c2cc(-c3cccnc3Oc3ccccc3)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate?

The InChIKey is TWSVNVFIFZPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16IN3O3S.C22H17IN2O4S.C21H17IN2O4S.C20H12IN3O2S.C20H13IN2O4S.C20H15IN2O3S.C19H12FIN2O2S/c25-22-16-28(32(29,30)19-10-5-2-6-11-19)23-21(22)14-17(15-27-23)20-12-7-13-26-24(20)31-18-8-3-1-4-9-18;1-2-29-22(26)16-10-8-15(9-11-16)17-12-19-20(23)14-25(21(19)24-13-17)30(27,28)18-6-4-3-5-7-18;1-27-19-9-8-14(11-20(19)28-2)15-10-17-18(22)13-24(21(17)23-12-15)29(25,26)16-6-4-3-5-7-16;21-19-13-24(27(25,26)17-4-2-1-3-5-17)20-18(19)10-16(12-23-20)15-8-6-14(11-22)7-9-15;21-17-11-23(28(24,25)15-4-2-1-3-5-15)20-16(17)8-14(10-22-20)13-6-7-18-19(9-13)27-12-26-18;1-26-16-9-7-14(8-10-16)15-11-18-19(21)13-23(20(18)22-12-15)27(24,25)17-5-3-2-4-6-17;20-15-8-6-13(7-9-15)14-10-17-18(21)12-23(19(17)22-11-14)26(24,25)16-4-2-1-3-5-16/h1-16H;3-14H,2H2,1H3;3-13H,1-2H3;1-10,12-13H;1-11H,12H2;2-13H,1H3;1-12H.

What are the key properties of 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate?

1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate has a molecular weight of 3564.31 g/mol, XLogP of 32.94, 28 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-(1,3-benzodioxol-5-yl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-5-(4-fluorophenyl)-3-iodopyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridine;1-(benzenesulfonyl)-3-iodo-5-(2-phenoxy-3-pyridinyl)pyrrolo[2,3-b]pyridine;4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzonitrile;ethyl 4-[1-(benzenesulfonyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 161007841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).