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

C33H31N3O6S — CID 59699785

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)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59699785) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 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.

Molecular Properties

• Compound Name: [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
• PubChem CID: 59699785
• Molecular Formula: C33H31N3O6S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.19
• IUPAC Name: [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
• SMILES: COc1cccc(OC)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12
• InChI: InChI=1S/C33H31N3O6S/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/h4-13,18-21H,14-17H2,1-3H3
• InChIKey: HYTYQWCHWJNHRN-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 99.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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?

The IUPAC name of [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 59699785) is [3-[3-(2,6-dimethoxyphenyl)-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?

The canonical SMILES for [3-[3-(2,6-dimethoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is COc1cccc(OC)c1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc(-c3cccc(C(=O)N4CCOCC4)c3)cc12.

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

The InChIKey is HYTYQWCHWJNHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6S/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/h4-13,18-21H,14-17H2,1-3H3.

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)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 597.69 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 59699785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).