ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

C146H118F2I4N20O12S3 — CID 159348504

About ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine

ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (PubChem CID 159348504) has the molecular formula C146H118F2I4N20O12S3 and a molecular weight of 2986.49 g/mol. Its IUPAC name is ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
• PubChem CID: 159348504
• Molecular Formula: C146H118F2I4N20O12S3
• Molecular Weight: 2986.49 g/mol
• Exact Mass: 2984.45
• IUPAC Name: ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine
• SMILES: CCOC(=O)c1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(I)c3c2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cccc(F)c2)cn3OOSc2ccccc2)cn1.Fc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.Ic1c[nH]c2ncc(-c3ccc(N4CCOCC4)cc3)cc12.Ic1c[nH]c2ncc(N3CCOCC3)cc12.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccc2)cn3OOSc2ccccc2)cc1
• InChI: InChI=1S/C31H21FN2O3S.C31H22N2O3S.C26H21FN4O2S.C17H16IN3O.C16H13IN2O2.C14H13IN4.C11H12IN3O/c32-29-17-9-7-16-26(29)28-21-34(36-37-38-24-13-5-2-6-14-24)31-27(28)19-22(20-33-31)25-15-8-10-18-30(25)35-23-11-3-1-4-12-23;1-4-12-23(13-5-1)29-22-33(35-36-37-26-16-8-3-9-17-26)31-28(29)20-24(21-32-31)27-18-10-11-19-30(27)34-25-14-6-2-7-15-25;1-30(2)25-12-11-19(15-28-25)20-14-23-24(18-7-6-8-21(27)13-18)17-31(26(23)29-16-20)32-33-34-22-9-4-3-5-10-22;18-16-11-20-17-15(16)9-13(10-19-17)12-1-3-14(4-2-12)21-5-7-22-8-6-21;1-2-21-16(20)11-5-3-10(4-6-11)12-7-13-14(17)9-19-15(13)18-8-12;1-19(2)13-4-3-9(6-16-13)10-5-11-12(15)8-18-14(11)17-7-10;12-10-7-14-11-9(10)5-8(6-13-11)15-1-3-16-4-2-15/h1-21H;1-22H;3-17H,1-2H3;1-4,9-11H,5-8H2,(H,19,20);3-9H,2H2,1H3,(H,18,19);3-8H,1-2H3,(H,17,18);5-7H,1-4H2,(H,13,14)
• InChIKey: LHALPDIRDPMAHS-UHFFFAOYSA-N
• XLogP: 35.62
• TPSA: 325.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2986.49
LogP ≤ 5	35.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The IUPAC name of ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine (CID 159348504) is ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine.

What is the SMILES notation for ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The canonical SMILES for ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is CCOC(=O)c1ccc(-c2cnc3[nH]cc(I)c3c2)cc1.CN(C)c1ccc(-c2cnc3[nH]cc(I)c3c2)cn1.CN(C)c1ccc(-c2cnc3c(c2)c(-c2cccc(F)c2)cn3OOSc2ccccc2)cn1.Fc1ccccc1-c1cn(OOSc2ccccc2)c2ncc(-c3ccccc3Oc3ccccc3)cc12.Ic1c[nH]c2ncc(-c3ccc(N4CCOCC4)cc3)cc12.Ic1c[nH]c2ncc(N3CCOCC3)cc12.c1ccc(Oc2ccccc2-c2cnc3c(c2)c(-c2ccccc2)cn3OOSc2ccccc2)cc1.

What is the InChIKey of ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

The InChIKey is LHALPDIRDPMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21FN2O3S.C31H22N2O3S.C26H21FN4O2S.C17H16IN3O.C16H13IN2O2.C14H13IN4.C11H12IN3O/c32-29-17-9-7-16-26(29)28-21-34(36-37-38-24-13-5-2-6-14-24)31-27(28)19-22(20-33-31)25-15-8-10-18-30(25)35-23-11-3-1-4-12-23;1-4-12-23(13-5-1)29-22-33(35-36-37-26-16-8-3-9-17-26)31-28(29)20-24(21-32-31)27-18-10-11-19-30(27)34-25-14-6-2-7-15-25;1-30(2)25-12-11-19(15-28-25)20-14-23-24(18-7-6-8-21(27)13-18)17-31(26(23)29-16-20)32-33-34-22-9-4-3-5-10-22;18-16-11-20-17-15(16)9-13(10-19-17)12-1-3-14(4-2-12)21-5-7-22-8-6-21;1-2-21-16(20)11-5-3-10(4-6-11)12-7-13-14(17)9-19-15(13)18-8-12;1-19(2)13-4-3-9(6-16-13)10-5-11-12(15)8-18-14(11)17-7-10;12-10-7-14-11-9(10)5-8(6-13-11)15-1-3-16-4-2-15/h1-21H;1-22H;3-17H,1-2H3;1-4,9-11H,5-8H2,(H,19,20);3-9H,2H2,1H3,(H,18,19);3-8H,1-2H3,(H,17,18);5-7H,1-4H2,(H,13,14).

What are the key properties of ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine?

ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine has a molecular weight of 2986.49 g/mol, XLogP of 35.62, 31 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)benzoate;3-(2-fluorophenyl)-5-(2-phenoxyphenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine;5-[3-(3-fluorophenyl)-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridin-2-amine;5-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylpyridin-2-amine;4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)morpholine;4-[4-(3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]morpholine;5-(2-phenoxyphenyl)-3-phenyl-1-phenylsulfanylperoxypyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159348504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).