1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

C29H22N4O5S2 — CID 172860520

About 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 172860520) has the molecular formula C29H22N4O5S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
• PubChem CID: 172860520
• Molecular Formula: C29H22N4O5S2
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.10
• IUPAC Name: 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3c(C=O)c4cccnc4n3S(=O)(=O)c3ccc(C)cc3)c3cccnc32)cc1
• InChI: InChI=1S/C29H22N4O5S2/c1-19-7-11-21(12-8-19)39(35,36)32-17-25(23-5-3-15-30-28(23)32)27-26(18-34)24-6-4-16-31-29(24)33(27)40(37,38)22-13-9-20(2)10-14-22/h3-18H,1-2H3
• InChIKey: ZHCSZRXDZSXJKM-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 120.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 172860520) is 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde.

What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(-c3c(C=O)c4cccnc4n3S(=O)(=O)c3ccc(C)cc3)c3cccnc32)cc1.

What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?

The InChIKey is ZHCSZRXDZSXJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O5S2/c1-19-7-11-21(12-8-19)39(35,36)32-17-25(23-5-3-15-30-28(23)32)27-26(18-34)24-6-4-16-31-29(24)33(27)40(37,38)22-13-9-20(2)10-14-22/h3-18H,1-2H3.

What are the key properties of 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde?

1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 570.65 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylphenyl)sulfonyl-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 172860520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).