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

C18H17ClN2O5S — CID 87537964

IUPAC2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17ClN2O5S/c1-18(2,17(22)23)26-11-12-10-14-15(8-9-16(19)20-14)21(12)27(24,25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyWSVAUACIIOAOKT-UHFFFAOYSA-N
MW408.86 g/mol
LogP3.31
Rot. Bonds6

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

2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 87537964) has the molecular formula C18H17ClN2O5S and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID87537964
Molecular FormulaC18H17ClN2O5S
Molecular Weight408.86 g/mol
Exact Mass408.05
IUPAC Name2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H17ClN2O5S/c1-18(2,17(22)23)26-11-12-10-14-15(8-9-16(19)20-14)21(12)27(24,25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyWSVAUACIIOAOKT-UHFFFAOYSA-N
XLogP3.31
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538349
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538725
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
methyl 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoate
CID 142784040
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
(3S)-1-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680630
2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
CID 87538291
3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678689
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678775

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (CID 87537964) is 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is WSVAUACIIOAOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5S/c1-18(2,17(22)23)26-11-12-10-14-15(8-9-16(19)20-14)21(12)27(24,25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 408.86 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87537964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).