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

C20H13BrN2O3S — CID 73014038

IUPAC3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H13BrN2O3S/c21-18-9-10-22-20-17(18)12-19(15-6-4-5-14(11-15)13-24)23(20)27(25,26)16-7-2-1-3-8-16/h1-13H
InChIKeyWQXUHNBQQDFCID-UHFFFAOYSA-N
MW441.31 g/mol
LogP4.52
Rot. Bonds4

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

3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (PubChem CID 73014038) has the molecular formula C20H13BrN2O3S and a molecular weight of 441.31 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
PubChem CID73014038
Molecular FormulaC20H13BrN2O3S
Molecular Weight441.31 g/mol
Exact Mass439.98
IUPAC Name3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H13BrN2O3S/c21-18-9-10-22-20-17(18)12-19(15-6-4-5-14(11-15)13-24)23(20)27(25,26)16-7-2-1-3-8-16/h1-13H
InChIKeyWQXUHNBQQDFCID-UHFFFAOYSA-N
XLogP4.52
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The IUPAC name of 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde (CID 73014038) is 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The canonical SMILES for 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is O=Cc1cccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
The InChIKey is WQXUHNBQQDFCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2O3S/c21-18-9-10-22-20-17(18)12-19(15-6-4-5-14(11-15)13-24)23(20)27(25,26)16-7-2-1-3-8-16/h1-13H.
What are the key properties of 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde?
3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde has a molecular weight of 441.31 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]benzaldehyde is sourced from PubChem (CID 73014038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).