5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile

C121H87FI8N20O9 — CID 159250509

About 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile

5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile (PubChem CID 159250509) has the molecular formula C121H87FI8N20O9 and a molecular weight of 2999.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile
• PubChem CID: 159250509
• Molecular Formula: C121H87FI8N20O9
• Molecular Weight: 2999.39 g/mol
• Exact Mass: 2997.93
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile
• SMILES: COC(OC)c1ccccc1-c1cnc2[nH]cc(I)c2c1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1OC.Fc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.Ic1c[nH]c2ncc(-c3ccc4c(c3)OCO4)cc12.Ic1c[nH]c2ncc(-c3ccccc3Oc3ncccn3)cc12.Ic1c[nH]c2ncc(-c3cccnc3Oc3ccccc3)cc12.N#Cc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1
• InChI: InChI=1S/C18H12IN3O.C17H11IN4O.C16H15IN2O2.C15H13IN2O2.C14H8IN3.C14H9IN2O2.C14H11IN2O.C13H8FIN2/c19-16-11-22-17-15(16)9-12(10-21-17)14-7-4-8-20-18(14)23-13-5-2-1-3-6-13;18-14-10-22-16-13(14)8-11(9-21-16)12-4-1-2-5-15(12)23-17-19-6-3-7-20-17;1-20-16(21-2)12-6-4-3-5-11(12)10-7-13-14(17)9-19-15(13)18-8-10;1-19-13-4-3-9(6-14(13)20-2)10-5-11-12(16)8-18-15(11)17-7-10;15-13-8-18-14-12(13)5-11(7-17-14)10-3-1-9(6-16)2-4-10;15-11-6-17-14-10(11)3-9(5-16-14)8-1-2-12-13(4-8)19-7-18-12;1-18-11-4-2-9(3-5-11)10-6-12-13(15)8-17-14(12)16-7-10;14-10-3-1-8(2-4-10)9-5-11-12(15)7-17-13(11)16-6-9/h1-11H,(H,21,22);1-10H,(H,21,22);3-9,16H,1-2H3,(H,18,19);3-8H,1-2H3,(H,17,18);1-5,7-8H,(H,17,18);1-6H,7H2,(H,16,17);2-8H,1H3,(H,16,17);1-7H,(H,16,17)
• InChIKey: KVFURNGUQPWAGK-UHFFFAOYSA-N
• XLogP: 32.50
• TPSA: 374.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2999.39
LogP ≤ 5	32.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile?

The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile (CID 159250509) is 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile.

What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile?

The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile is COC(OC)c1ccccc1-c1cnc2[nH]cc(I)c2c1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.COc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1OC.Fc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.Ic1c[nH]c2ncc(-c3ccc4c(c3)OCO4)cc12.Ic1c[nH]c2ncc(-c3ccccc3Oc3ncccn3)cc12.Ic1c[nH]c2ncc(-c3cccnc3Oc3ccccc3)cc12.N#Cc1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.

What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile?

The InChIKey is KVFURNGUQPWAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12IN3O.C17H11IN4O.C16H15IN2O2.C15H13IN2O2.C14H8IN3.C14H9IN2O2.C14H11IN2O.C13H8FIN2/c19-16-11-22-17-15(16)9-12(10-21-17)14-7-4-8-20-18(14)23-13-5-2-1-3-6-13;18-14-10-22-16-13(14)8-11(9-21-16)12-4-1-2-5-15(12)23-17-19-6-3-7-20-17;1-20-16(21-2)12-6-4-3-5-11(12)10-7-13-14(17)9-19-15(13)18-8-10;1-19-13-4-3-9(6-14(13)20-2)10-5-11-12(16)8-18-15(11)17-7-10;15-13-8-18-14-12(13)5-11(7-17-14)10-3-1-9(6-16)2-4-10;15-11-6-17-14-10(11)3-9(5-16-14)8-1-2-12-13(4-8)19-7-18-12;1-18-11-4-2-9(3-5-11)10-6-12-13(15)8-17-14(12)16-7-10;14-10-3-1-8(2-4-10)9-5-11-12(15)7-17-13(11)16-6-9/h1-11H,(H,21,22);1-10H,(H,21,22);3-9,16H,1-2H3,(H,18,19);3-8H,1-2H3,(H,17,18);1-5,7-8H,(H,17,18);1-6H,7H2,(H,16,17);2-8H,1H3,(H,16,17);1-7H,(H,16,17).

What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile?

5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile has a molecular weight of 2999.39 g/mol, XLogP of 32.50, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-5-yl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-[2-(dimethoxymethyl)phenyl]-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(3,4-dimethoxyphenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;5-(4-fluorophenyl)-3-iodo-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-phenoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine;3-iodo-5-(2-pyrimidin-2-yloxyphenyl)-1H-pyrrolo[2,3-b]pyridine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzonitrile is sourced from PubChem (CID 159250509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).