1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde

C13H15N3O3S — CID 63845027

IUPAC1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C13H15N3O3S/c17-9-10-3-6-16(7-4-10)20(18,19)12-8-15-13-11(12)2-1-5-14-13/h1-2,5,8-10H,3-4,6-7H2,(H,14,15)
InChIKeySDMFHVKSFBFXQX-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.16
Rot. Bonds3

About 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde

1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde (PubChem CID 63845027) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
PubChem CID63845027
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C13H15N3O3S/c17-9-10-3-6-16(7-4-10)20(18,19)12-8-15-13-11(12)2-1-5-14-13/h1-2,5,8-10H,3-4,6-7H2,(H,14,15)
InChIKeySDMFHVKSFBFXQX-UHFFFAOYSA-N
XLogP1.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
3-(3-cyclopentylpyrrolidin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 128851562
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 79867718
3-(1,4-diazepan-1-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 61171970
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 61168849
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
N-(3-methylphenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 136527600
3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068784
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde (CID 63845027) is 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde is O=CC1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde?
The InChIKey is SDMFHVKSFBFXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-9-10-3-6-16(7-4-10)20(18,19)12-8-15-13-11(12)2-1-5-14-13/h1-2,5,8-10H,3-4,6-7H2,(H,14,15).
What are the key properties of 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde?
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde has a molecular weight of 293.35 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 63845027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).