3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid

C16H13ClN2O4S — CID 86098647

IUPAC3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClN2O4S/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12/h1-5,7-8,10H,6,9H2,(H,20,21)
InChIKeyXYEQDGMPSZWZCD-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.94
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid (PubChem CID 86098647) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
PubChem CID86098647
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13ClN2O4S/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12/h1-5,7-8,10H,6,9H2,(H,20,21)
InChIKeyXYEQDGMPSZWZCD-UHFFFAOYSA-N
XLogP2.94
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid (CID 86098647) is 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid is O=C(O)CCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
The InChIKey is XYEQDGMPSZWZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c17-15-8-7-14-13(18-15)10-11(6-9-16(20)21)19(14)24(22,23)12-4-2-1-3-5-12/h1-5,7-8,10H,6,9H2,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid has a molecular weight of 364.81 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid is sourced from PubChem (CID 86098647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).