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

C20H12N4O3 — CID 162653076

IUPAC4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]cc(-c4ccc5nonc5c4)c3c2)cc1
InChIInChI=1S/C20H12N4O3/c25-20(26)12-3-1-11(2-4-12)14-7-15-16(10-22-19(15)21-9-14)13-5-6-17-18(8-13)24-27-23-17/h1-10H,(H,21,22)(H,25,26)
InChIKeyQCVMIEAPUBUBMX-UHFFFAOYSA-N
MW356.34 g/mol
LogP4.13
Rot. Bonds3

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

4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (PubChem CID 162653076) has the molecular formula C20H12N4O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
PubChem CID162653076
Molecular FormulaC20H12N4O3
Molecular Weight356.34 g/mol
Exact Mass356.09
IUPAC Name4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cnc3[nH]cc(-c4ccc5nonc5c4)c3c2)cc1
InChIInChI=1S/C20H12N4O3/c25-20(26)12-3-1-11(2-4-12)14-7-15-16(10-22-19(15)21-9-14)13-5-6-17-18(8-13)24-27-23-17/h1-10H,(H,21,22)(H,25,26)
InChIKeyQCVMIEAPUBUBMX-UHFFFAOYSA-N
XLogP4.13
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
Pomisartan
CID 3050407
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
CID 10092260
4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoic acid
CID 11057468
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
2-[[5-[(2-Ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]-6-nitrobenzoic acid
CID 44355660
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
CID 44528980
methyl 3-[[4-(1H-imidazo[4,5-b]pyridin-7-yl)phenyl]carbamoylamino]benzoate
CID 57397067
2-cyclopentyl-4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
CID 145963643
4-[3-(2,1,3-Benzoxadiazol-5-yl)-1-phenylpyrrolo[2,3-b]pyridin-5-yl]benzoic acid
CID 162646501
4-[3-(2,1,3-Benzoxadiazol-5-yl)-1-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-5-yl]benzoic acid
CID 162649527

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid (CID 162653076) is 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cnc3[nH]cc(-c4ccc5nonc5c4)c3c2)cc1.
What is the InChIKey of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
The InChIKey is QCVMIEAPUBUBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O3/c25-20(26)12-3-1-11(2-4-12)14-7-15-16(10-22-19(15)21-9-14)13-5-6-17-18(8-13)24-27-23-17/h1-10H,(H,21,22)(H,25,26).
What are the key properties of 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid?
4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid has a molecular weight of 356.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,1,3-benzoxadiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162653076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).