1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde

C13H16N2O3S — CID 106716449

IUPAC1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCCCS(=O)(=O)CCn1cc(C=O)c2cccnc21
InChIInChI=1S/C13H16N2O3S/c1-2-7-19(17,18)8-6-15-9-11(10-16)12-4-3-5-14-13(12)15/h3-5,9-10H,2,6-8H2,1H3
InChIKeyPIXJYCCTNZMHBX-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.67
Rot. Bonds6

About 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde

1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde (PubChem CID 106716449) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
PubChem CID106716449
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
SMILESCCCS(=O)(=O)CCn1cc(C=O)c2cccnc21
InChIInChI=1S/C13H16N2O3S/c1-2-7-19(17,18)8-6-15-9-11(10-16)12-4-3-5-14-13(12)15/h3-5,9-10H,2,6-8H2,1H3
InChIKeyPIXJYCCTNZMHBX-UHFFFAOYSA-N
XLogP1.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.67
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-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The IUPAC name of 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde (CID 106716449) is 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde.
What is the SMILES notation for 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The canonical SMILES for 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde is CCCS(=O)(=O)CCn1cc(C=O)c2cccnc21.
What is the InChIKey of 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde?
The InChIKey is PIXJYCCTNZMHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-7-19(17,18)8-6-15-9-11(10-16)12-4-3-5-14-13(12)15/h3-5,9-10H,2,6-8H2,1H3.
What are the key properties of 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde?
1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde has a molecular weight of 280.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde is sourced from PubChem (CID 106716449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).