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

C15H11IN2O3S — CID 58293416

IUPAC3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(C=O)ccnc32)cc1
InChIInChI=1S/C15H11IN2O3S/c1-10-2-4-12(5-3-10)22(20,21)18-8-13(16)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3
InChIKeyODRJUHCPAIFGGS-UHFFFAOYSA-N
MW426.24 g/mol
LogP3.00
Rot. Bonds3

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

3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde (PubChem CID 58293416) has the molecular formula C15H11IN2O3S and a molecular weight of 426.24 g/mol. Its IUPAC name is 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde
PubChem CID58293416
Molecular FormulaC15H11IN2O3S
Molecular Weight426.24 g/mol
Exact Mass425.95
IUPAC Name3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(C=O)ccnc32)cc1
InChIInChI=1S/C15H11IN2O3S/c1-10-2-4-12(5-3-10)22(20,21)18-8-13(16)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3
InChIKeyODRJUHCPAIFGGS-UHFFFAOYSA-N
XLogP3.00
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.24
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The IUPAC name of 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde (CID 58293416) is 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde.
What is the SMILES notation for 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The canonical SMILES for 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde is Cc1ccc(S(=O)(=O)n2cc(I)c3c(C=O)ccnc32)cc1.
What is the InChIKey of 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The InChIKey is ODRJUHCPAIFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11IN2O3S/c1-10-2-4-12(5-3-10)22(20,21)18-8-13(16)14-11(9-19)6-7-17-15(14)18/h2-9H,1H3.
What are the key properties of 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde has a molecular weight of 426.24 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carbaldehyde is sourced from PubChem (CID 58293416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).