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

C20H13ClN2O2 — CID 11953233

IUPAC4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C20H13ClN2O2/c21-16-7-5-12(6-8-16)15-9-17-18(11-23-19(17)22-10-15)13-1-3-14(4-2-13)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyIDQFFVHIQKTXHO-UHFFFAOYSA-N
MW348.79 g/mol
LogP5.25
Rot. Bonds3

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

4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 11953233) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID11953233
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)cc1
InChIInChI=1S/C20H13ClN2O2/c21-16-7-5-12(6-8-16)15-9-17-18(11-23-19(17)22-10-15)13-1-3-14(4-2-13)20(24)25/h1-11H,(H,22,23)(H,24,25)
InChIKeyIDQFFVHIQKTXHO-UHFFFAOYSA-N
XLogP5.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.79
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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
3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 11953130
4-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529741
4-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 44529801
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
2-methyl-2-(4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl)propanoic acid
CID 45272590
4-[4-((R)-1-phenyl-ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoic acid
CID 59806249
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-propan-2-ylbenzoic acid
CID 68778271
2-methyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 68778433

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 11953233) is 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is IDQFFVHIQKTXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-16-7-5-12(6-8-16)15-9-17-18(11-23-19(17)22-10-15)13-1-3-14(4-2-13)20(24)25/h1-11H,(H,22,23)(H,24,25).
What are the key properties of 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 348.79 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 11953233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).