1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C30H26Cl2N4O4S — CID 135332479

About 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 135332479) has the molecular formula C30H26Cl2N4O4S and a molecular weight of 609.54 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• PubChem CID: 135332479
• Molecular Formula: C30H26Cl2N4O4S
• Molecular Weight: 609.54 g/mol
• Exact Mass: 608.11
• IUPAC Name: 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(Cl)c(Cl)c4)c(=O)c3)c3cc(N4CCC(O)C4)cnc32)cc1
• InChI: InChI=1S/C30H26Cl2N4O4S/c1-19-2-5-24(6-3-19)41(39,40)36-18-26(25-14-22(15-33-30(25)36)34-11-9-23(37)17-34)21-8-10-35(29(38)13-21)16-20-4-7-27(31)28(32)12-20/h2-8,10,12-15,18,23,37H,9,11,16-17H2,1H3
• InChIKey: DGBKCAFGMBGASX-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 97.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 135332479) is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is Cc1ccc(S(=O)(=O)n2cc(-c3ccn(Cc4ccc(Cl)c(Cl)c4)c(=O)c3)c3cc(N4CCC(O)C4)cnc32)cc1.

What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

The InChIKey is DGBKCAFGMBGASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4S/c1-19-2-5-24(6-3-19)41(39,40)36-18-26(25-14-22(15-33-30(25)36)34-11-9-23(37)17-34)21-8-10-35(29(38)13-21)16-20-4-7-27(31)28(32)12-20/h2-8,10,12-15,18,23,37H,9,11,16-17H2,1H3.

What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 609.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxypyrrolidin-1-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 135332479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).