1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde

C15H12N2O3S — CID 74888882

IUPAC1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccnc2c1cc(C=O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c1-11-7-8-16-15-14(11)9-12(10-18)17(15)21(19,20)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyUZBKSYLXDOWCDO-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.39
Rot. Bonds3

About 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde

1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde (PubChem CID 74888882) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde
PubChem CID74888882
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde
SMILESCc1ccnc2c1cc(C=O)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H12N2O3S/c1-11-7-8-16-15-14(11)9-12(10-18)17(15)21(19,20)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyUZBKSYLXDOWCDO-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-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde (CID 74888882) is 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde is Cc1ccnc2c1cc(C=O)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is UZBKSYLXDOWCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-11-7-8-16-15-14(11)9-12(10-18)17(15)21(19,20)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 1-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde?
1-(benzenesulfonyl)-4-methylpyrrolo[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-(benzenesulfonyl)-4-methylpyrrolo[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 74888882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).