[3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

C84H78IN9O14S2 — CID 159146565

About [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

[3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 159146565) has the molecular formula C84H78IN9O14S2 and a molecular weight of 1628.63 g/mol. Its IUPAC name is [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 159146565
• Molecular Formula: C84H78IN9O14S2
• Molecular Weight: 1628.63 g/mol
• Exact Mass: 1627.42
• IUPAC Name: [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1cccc(OC)c1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.COc1cccc(OC)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4cccc(C(=O)N5CCOCC5)c4)cnc32)cc1
• InChI: InChI=1S/C33H31N3O6S.C26H25N3O4.C25H22IN3O4S/c1-22-10-12-26(13-11-22)43(38,39)36-21-28(31-29(40-2)8-5-9-30(31)41-3)27-19-25(20-34-32(27)36)23-6-4-7-24(18-23)33(37)35-14-16-42-17-15-35;1-31-22-7-4-8-23(32-2)24(22)21-16-28-25-20(21)14-19(15-27-25)17-5-3-6-18(13-17)26(30)29-9-11-33-12-10-29;1-17-5-7-21(8-6-17)34(31,32)29-16-23(26)22-14-20(15-27-24(22)29)18-3-2-4-19(13-18)25(30)28-9-11-33-12-10-28/h4-13,18-21H,14-17H2,1-3H3;3-8,13-16H,9-12H2,1-2H3,(H,27,28);2-8,13-16H,9-12H2,1H3
• InChIKey: KITDXICRMIVWJY-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 258.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1628.63
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?

The IUPAC name of [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 159146565) is [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.

What is the SMILES notation for [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?

The canonical SMILES for [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is COc1cccc(OC)c1-c1c[nH]c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.COc1cccc(OC)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.Cc1ccc(S(=O)(=O)n2cc(I)c3cc(-c4cccc(C(=O)N5CCOCC5)c4)cnc32)cc1.

What is the InChIKey of [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?

The InChIKey is KITDXICRMIVWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S.C26H25N3O4.C25H22IN3O4S/c1-22-10-12-26(13-11-22)43(38,39)36-21-28(31-29(40-2)8-5-9-30(31)41-3)27-19-25(20-34-32(27)36)23-6-4-7-24(18-23)33(37)35-14-16-42-17-15-35;1-31-22-7-4-8-23(32-2)24(22)21-16-28-25-20(21)14-19(15-27-25)17-5-3-6-18(13-17)26(30)29-9-11-33-12-10-29;1-17-5-7-21(8-6-17)34(31,32)29-16-23(26)22-14-20(15-27-24(22)29)18-3-2-4-19(13-18)25(30)28-9-11-33-12-10-28/h4-13,18-21H,14-17H2,1-3H3;3-8,13-16H,9-12H2,1-2H3,(H,27,28);2-8,13-16H,9-12H2,1H3.

What are the key properties of [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?

[3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 1628.63 g/mol, XLogP of 14.12, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-(2,6-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;[3-[3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 159146565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).