2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid

C19H19ClN2O6S — CID 87538349

IUPAC2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)n2c(COC(C)(C)C(=O)O)cc3nc(Cl)ccc32)cc1
InChIInChI=1S/C19H19ClN2O6S/c1-19(2,18(23)24)28-11-12-10-15-16(8-9-17(20)21-15)22(12)29(25,26)14-6-4-13(27-3)5-7-14/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyBXWJOUHIEIVWOS-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.32
Rot. Bonds7

About 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid

2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 87538349) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID87538349
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
SMILESCOc1ccc(S(=O)(=O)n2c(COC(C)(C)C(=O)O)cc3nc(Cl)ccc32)cc1
InChIInChI=1S/C19H19ClN2O6S/c1-19(2,18(23)24)28-11-12-10-15-16(8-9-17(20)21-15)22(12)29(25,26)14-6-4-13(27-3)5-7-14/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyBXWJOUHIEIVWOS-UHFFFAOYSA-N
XLogP3.32
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.32
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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Related Compounds

2-[[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87537964
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538725
methyl 2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoate
CID 142784040
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
methyl 4-[5-chloro-1-(4-iodophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163498
2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
CID 87538291
methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
methyl 4-[5-chloro-1-(4-pyrrolidin-1-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783940
3-[1-(benzenesulfonyl)-5-methoxypyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678689
methyl 4-[5-chloro-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 141163481

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid (CID 87538349) is 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is COc1ccc(S(=O)(=O)n2c(COC(C)(C)C(=O)O)cc3nc(Cl)ccc32)cc1.
What is the InChIKey of 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is BXWJOUHIEIVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-19(2,18(23)24)28-11-12-10-15-16(8-9-17(20)21-15)22(12)29(25,26)14-6-4-13(27-3)5-7-14/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid?
2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 438.89 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(4-methoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 87538349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).