3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde

C24H18N4O3S — CID 135062303

IUPAC3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESCn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H18N4O3S/c1-27-15-19(14-26-27)21-10-11-25-24-22(21)13-23(18-7-5-6-17(12-18)16-29)28(24)32(30,31)20-8-3-2-4-9-20/h2-16H,1H3
InChIKeyXBDHIISTYNAIKG-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.15
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde

3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (PubChem CID 135062303) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
PubChem CID135062303
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESCn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)cn1
InChIInChI=1S/C24H18N4O3S/c1-27-15-19(14-26-27)21-10-11-25-24-22(21)13-23(18-7-5-6-17(12-18)16-29)28(24)32(30,31)20-8-3-2-4-9-20/h2-16H,1H3
InChIKeyXBDHIISTYNAIKG-UHFFFAOYSA-N
XLogP4.15
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The IUPAC name of 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (CID 135062303) is 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The canonical SMILES for 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is Cn1cc(-c2ccnc3c2cc(-c2cccc(C=O)c2)n3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The InChIKey is XBDHIISTYNAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-27-15-19(14-26-27)21-10-11-25-24-22(21)13-23(18-7-5-6-17(12-18)16-29)28(24)32(30,31)20-8-3-2-4-9-20/h2-16H,1H3.
What are the key properties of 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde has a molecular weight of 442.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-4-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is sourced from PubChem (CID 135062303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).