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

C19H19Cl2N3O4S — CID 87538521

IUPAC4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O4S/c1-23(2)12-6-8-17(14(20)10-12)29(27,28)24-13(4-3-5-19(25)26)11-15-16(24)7-9-18(21)22-15/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyALTUDQACQVVTHA-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.05
Rot. Bonds7

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

4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (PubChem CID 87538521) has the molecular formula C19H19Cl2N3O4S and a molecular weight of 456.35 g/mol. Its IUPAC name is 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
PubChem CID87538521
Molecular FormulaC19H19Cl2N3O4S
Molecular Weight456.35 g/mol
Exact Mass455.05
IUPAC Name4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c(Cl)c1
InChIInChI=1S/C19H19Cl2N3O4S/c1-23(2)12-6-8-17(14(20)10-12)29(27,28)24-13(4-3-5-19(25)26)11-15-16(24)7-9-18(21)22-15/h6-11H,3-5H2,1-2H3,(H,25,26)
InChIKeyALTUDQACQVVTHA-UHFFFAOYSA-N
XLogP4.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.05
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

methyl 4-[5-chloro-1-[4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783961
4-[5-chloro-1-(3,5-dimethoxyphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538398
4-[5-chloro-1-(3-propan-2-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538442
3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 86098647
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87538082
sodium 3-[1-(benzenesulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]propanoate
CID 141163484
methyl 4-[5-chloro-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783950
methyl 4-[5-chloro-1-(4-pyrrolidin-1-ylphenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoate
CID 142783940
3-[5-chloro-1-(2,3-dihydro-1H-indol-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 87538645
2-[[5-chloro-1-(2,3-dichlorophenyl)sulfonylpyrrolo[3,2-b]pyridin-2-yl]methoxy]-2-methylpropanoic acid
CID 87538725
3-[1-(benzenesulfonyl)-5-methylpyrrolo[3,2-b]pyridin-2-yl]propanoic acid
CID 68678775

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid (CID 87538521) is 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is CN(C)c1ccc(S(=O)(=O)n2c(CCCC(=O)O)cc3nc(Cl)ccc32)c(Cl)c1.
What is the InChIKey of 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
The InChIKey is ALTUDQACQVVTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4S/c1-23(2)12-6-8-17(14(20)10-12)29(27,28)24-13(4-3-5-19(25)26)11-15-16(24)7-9-18(21)22-15/h6-11H,3-5H2,1-2H3,(H,25,26).
What are the key properties of 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid?
4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid has a molecular weight of 456.35 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[2-chloro-4-(dimethylamino)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid is sourced from PubChem (CID 87538521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).