5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine

C102H92N18O10S3 — CID 160690319

About 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine

5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine (PubChem CID 160690319) has the molecular formula C102H92N18O10S3 and a molecular weight of 1826.17 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine.

Molecular Properties

• Compound Name: 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine
• PubChem CID: 160690319
• Molecular Formula: C102H92N18O10S3
• Molecular Weight: 1826.17 g/mol
• Exact Mass: 1824.64
• IUPAC Name: 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine
• SMILES: CN(C)c1ccc(-c2cnc3[nH]cc(N4CCOCC4)c3c2)cc1.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(N4CCOCC4)cnc32)cc1.c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(N4CCOCC4)cnc32)cc1
• InChI: InChI=1S/C39H33N5O3S.C24H18N4O3S.C20H19N5O3S.C19H22N4O/c1-5-13-31(14-6-1)39(32-15-7-2-8-16-32,33-17-9-3-10-18-33)44-28-30(26-41-44)37-29-43(46-47-48-35-19-11-4-12-20-35)38-36(37)25-34(27-40-38)42-21-23-45-24-22-42;1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23;1-2-4-17(5-3-1)29-28-27-25-14-19(15-11-22-23-12-15)18-10-16(13-21-20(18)25)24-6-8-26-9-7-24;1-22(2)16-5-3-14(4-6-16)15-11-17-18(13-21-19(17)20-12-15)23-7-9-24-10-8-23/h1-20,25-29H,21-24H2;1-7,10-15H,8-9H2,(H,26,27);1-5,10-14H,6-9H2,(H,22,23);3-6,11-13H,7-10H2,1-2H3,(H,20,21)
• InChIKey: RPHYPBCNIQCSMA-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 262.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.17
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine?

The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine (CID 160690319) is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine.

What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine?

The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine is CN(C)c1ccc(-c2cnc3[nH]cc(N4CCOCC4)c3c2)cc1.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(-c4ccc5c(c4)CCO5)cnc32)cc1.c1ccc(SOOn2cc(-c3cn[nH]c3)c3cc(N4CCOCC4)cnc32)cc1.c1ccc(SOOn2cc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c3cc(N4CCOCC4)cnc32)cc1.

What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine?

The InChIKey is RPHYPBCNIQCSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O3S.C24H18N4O3S.C20H19N5O3S.C19H22N4O/c1-5-13-31(14-6-1)39(32-15-7-2-8-16-32,33-17-9-3-10-18-33)44-28-30(26-41-44)37-29-43(46-47-48-35-19-11-4-12-20-35)38-36(37)25-34(27-40-38)42-21-23-45-24-22-42;1-2-4-20(5-3-1)32-31-30-28-15-22(19-13-26-27-14-19)21-11-18(12-25-24(21)28)16-6-7-23-17(10-16)8-9-29-23;1-2-4-17(5-3-1)29-28-27-25-14-19(15-11-22-23-12-15)18-10-16(13-21-20(18)25)24-6-8-26-9-7-24;1-22(2)16-5-3-14(4-6-16)15-11-17-18(13-21-19(17)20-12-15)23-7-9-24-10-8-23/h1-20,25-29H,21-24H2;1-7,10-15H,8-9H2,(H,26,27);1-5,10-14H,6-9H2,(H,22,23);3-6,11-13H,7-10H2,1-2H3,(H,20,21).

What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine?

5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine has a molecular weight of 1826.17 g/mol, XLogP of 19.20, 25 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;4-[1-phenylsulfanylperoxy-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine;4-[1-phenylsulfanylperoxy-3-(1-tritylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]morpholine is sourced from PubChem (CID 160690319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).