3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid

C17H12N2O2 — CID 122688589

IUPAC3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2ccn(C)c2n1
InChIInChI=1S/C17H12N2O2/c1-3-11-5-4-6-13(17(20)21)15(11)14-8-7-12-9-10-19(2)16(12)18-14/h1,4-10H,2H3,(H,20,21)
InChIKeyOGEBAXNXFNPMAV-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.92
Rot. Bonds2

About 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid

3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid (PubChem CID 122688589) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid
PubChem CID122688589
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid
SMILESC#Cc1cccc(C(=O)O)c1-c1ccc2ccn(C)c2n1
InChIInChI=1S/C17H12N2O2/c1-3-11-5-4-6-13(17(20)21)15(11)14-8-7-12-9-10-19(2)16(12)18-14/h1,4-10H,2H3,(H,20,21)
InChIKeyOGEBAXNXFNPMAV-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid?
The IUPAC name of 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid (CID 122688589) is 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid.
What is the SMILES notation for 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid?
The canonical SMILES for 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid is C#Cc1cccc(C(=O)O)c1-c1ccc2ccn(C)c2n1.
What is the InChIKey of 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid?
The InChIKey is OGEBAXNXFNPMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-3-11-5-4-6-13(17(20)21)15(11)14-8-7-12-9-10-19(2)16(12)18-14/h1,4-10H,2H3,(H,20,21).
What are the key properties of 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid?
3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid has a molecular weight of 276.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-(1-methylpyrrolo[2,3-b]pyridin-6-yl)benzoic acid is sourced from PubChem (CID 122688589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).