4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C21H16N2O4S — CID 44529801

IUPAC4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H16N2O4S/c1-28(26,27)17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyTVGYTAQYBIWPFW-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.00
Rot. Bonds4

About 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 44529801) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID44529801
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1
InChIInChI=1S/C21H16N2O4S/c1-28(26,27)17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25)
InChIKeyTVGYTAQYBIWPFW-UHFFFAOYSA-N
XLogP4.00
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk-650394
CID 25022668
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45270042
4-[5-[3-(Methylsulfonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzenepropanoic acid
CID 11953126
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 11953233
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
2-fluoro-4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529748
4-[5-[4-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529844
2-ethyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 45271705
4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
CID 67991931
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-propan-2-ylbenzoic acid
CID 68778271

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 44529801) is 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(C(=O)O)cc4)c3c2)c1.
What is the InChIKey of 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is TVGYTAQYBIWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-28(26,27)17-4-2-3-15(9-17)16-10-18-19(12-23-20(18)22-11-16)13-5-7-14(8-6-13)21(24)25/h2-12H,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 392.44 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 44529801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).