4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid

C16H12N2O5S — CID 58293436

IUPAC4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3c(C=O)ccnc32)cc1
InChIInChI=1S/C16H12N2O5S/c1-10-2-4-12(5-3-10)24(22,23)18-8-13(16(20)21)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3,(H,20,21)
InChIKeyVRXMEXVQOCWLJX-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.09
Rot. Bonds4

About 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid

4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 58293436) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID58293436
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)O)c3c(C=O)ccnc32)cc1
InChIInChI=1S/C16H12N2O5S/c1-10-2-4-12(5-3-10)24(22,23)18-8-13(16(20)21)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3,(H,20,21)
InChIKeyVRXMEXVQOCWLJX-UHFFFAOYSA-N
XLogP2.09
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 58293436) is 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(C(=O)O)c3c(C=O)ccnc32)cc1.
What is the InChIKey of 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is VRXMEXVQOCWLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-10-2-4-12(5-3-10)24(22,23)18-8-13(16(20)21)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3,(H,20,21).
What are the key properties of 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid?
4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 344.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 58293436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).