4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde

C23H16Cl2N4O4S — CID 158772558

About 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde

4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 158772558) has the molecular formula C23H16Cl2N4O4S and a molecular weight of 515.38 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• PubChem CID: 158772558
• Molecular Formula: C23H16Cl2N4O4S
• Molecular Weight: 515.38 g/mol
• Exact Mass: 514.03
• IUPAC Name: 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(C=O)cnc32)cc1.O=Cc1cnc2[nH]ccc2c1Cl
• InChI: InChI=1S/C15H11ClN2O3S.C8H5ClN2O/c1-10-2-4-12(5-3-10)22(20,21)18-7-6-13-14(16)11(9-19)8-17-15(13)18;9-7-5(4-12)3-11-8-6(7)1-2-10-8/h2-9H,1H3;1-4H,(H,10,11)
• InChIKey: IQBDTEMJAZMYLJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.38
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The IUPAC name of 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 158772558) is 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde.

What is the SMILES notation for 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The canonical SMILES for 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde is Cc1ccc(S(=O)(=O)n2ccc3c(Cl)c(C=O)cnc32)cc1.O=Cc1cnc2[nH]ccc2c1Cl.

What is the InChIKey of 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?

The InChIKey is IQBDTEMJAZMYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S.C8H5ClN2O/c1-10-2-4-12(5-3-10)22(20,21)18-7-6-13-14(16)11(9-19)8-17-15(13)18;9-7-5(4-12)3-11-8-6(7)1-2-10-8/h2-9H,1H3;1-4H,(H,10,11).

What are the key properties of 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde?

4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 515.38 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carbaldehyde;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 158772558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).