4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid

C19H19ClN2O6S — CID 87538398

IUPAC4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCOc1cc(OC)cc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1
InChIInChI=1S/C19H19ClN2O6S/c1-27-13-9-14(28-2)11-15(10-13)29(25,26)22-12(4-3-5-19(23)24)8-16-17(22)6-7-18(20)21-16/h6-11H,3-5H2,1-2H3,(H,23,24)
InChIKeyLSYTZGDJGHNRPM-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.35
Rot. Bonds8

About 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid

4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (PubChem CID 87538398) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
PubChem CID87538398
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCOc1cc(OC)cc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1
InChIInChI=1S/C19H19ClN2O6S/c1-27-13-9-14(28-2)11-15(10-13)29(25,26)22-12(4-3-5-19(23)24)8-16-17(22)6-7-18(20)21-16/h6-11H,3-5H2,1-2H3,(H,23,24)
InChIKeyLSYTZGDJGHNRPM-UHFFFAOYSA-N
XLogP3.35
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (CID 87538398) is 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is COc1cc(OC)cc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1.
What is the InChIKey of 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The InChIKey is LSYTZGDJGHNRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-27-13-9-14(28-2)11-15(10-13)29(25,26)22-12(4-3-5-19(23)24)8-16-17(22)6-7-18(20)21-16/h6-11H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid has a molecular weight of 438.89 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 87538398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).