1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde

C15H12N2O3S — CID 22477256

IUPAC1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(C=O)cc3cccnc32)cc1
InChIInChI=1S/C15H12N2O3S/c1-11-4-6-14(7-5-11)21(19,20)17-13(10-18)9-12-3-2-8-16-15(12)17/h2-10H,1H3
InChIKeyIBQWPMMKADOYIX-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.39
Rot. Bonds3

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

1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 22477256) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID22477256
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2c(C=O)cc3cccnc32)cc1
InChIInChI=1S/C15H12N2O3S/c1-11-4-6-14(7-5-11)21(19,20)17-13(10-18)9-12-3-2-8-16-15(12)17/h2-10H,1H3
InChIKeyIBQWPMMKADOYIX-UHFFFAOYSA-N
XLogP2.39
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 22477256) is 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde is Cc1ccc(S(=O)(=O)n2c(C=O)cc3cccnc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is IBQWPMMKADOYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-11-4-6-14(7-5-11)21(19,20)17-13(10-18)9-12-3-2-8-16-15(12)17/h2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 300.34 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 22477256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).