1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C31H29ClN4O5S — CID 135332429

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332429) has the molecular formula C31H29ClN4O5S and a molecular weight of 605.12 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332429
• Molecular Formula: C31H29ClN4O5S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.15
• IUPAC Name: 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: COc1ccc(Cl)cc1Cn1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(N4CCOCC4)cc23)cc1=O
• InChI: InChI=1S/C31H29ClN4O5S/c1-21-3-6-26(7-4-21)42(38,39)36-20-28(27-17-25(18-33-31(27)36)34-11-13-41-14-12-34)22-9-10-35(30(37)16-22)19-23-15-24(32)5-8-29(23)40-2/h3-10,15-18,20H,11-14,19H2,1-2H3
• InChIKey: FCUITRNIEWFHOV-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 95.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.12
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332429) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is COc1ccc(Cl)cc1Cn1ccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(N4CCOCC4)cc23)cc1=O.

What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is FCUITRNIEWFHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5S/c1-21-3-6-26(7-4-21)42(38,39)36-20-28(27-17-25(18-33-31(27)36)34-11-13-41-14-12-34)22-9-10-35(30(37)16-22)19-23-15-24(32)5-8-29(23)40-2/h3-10,15-18,20H,11-14,19H2,1-2H3.

What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 605.12 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-[1-(4-methylphenyl)sulfonyl-5-morpholin-4-ylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).