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

C20H21ClN2O4S — CID 87538442

IUPAC4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1
InChIInChI=1S/C20H21ClN2O4S/c1-13(2)14-5-3-7-16(11-14)28(26,27)23-15(6-4-8-20(24)25)12-17-18(23)9-10-19(21)22-17/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,24,25)
InChIKeyVIUYOQYSHLQYHN-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.46
Rot. Bonds7

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

4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (PubChem CID 87538442) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
PubChem CID87538442
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1
InChIInChI=1S/C20H21ClN2O4S/c1-13(2)14-5-3-7-16(11-14)28(26,27)23-15(6-4-8-20(24)25)12-17-18(23)9-10-19(21)22-17/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,24,25)
InChIKeyVIUYOQYSHLQYHN-UHFFFAOYSA-N
XLogP4.46
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.46
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 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (CID 87538442) is 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is CC(C)c1cccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c1.
What is the InChIKey of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The InChIKey is VIUYOQYSHLQYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(2)14-5-3-7-16(11-14)28(26,27)23-15(6-4-8-20(24)25)12-17-18(23)9-10-19(21)22-17/h3,5,7,9-13H,4,6,8H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid has a molecular weight of 420.92 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 87538442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).