2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid

C23H16N2O3 — CID 118078465

IUPAC2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
SMILESCOc1cccc(-c2c(C#Cc3c[nH]c4ncccc34)cccc2C(=O)O)c1
InChIInChI=1S/C23H16N2O3/c1-28-18-7-2-6-16(13-18)21-15(5-3-8-20(21)23(26)27)10-11-17-14-25-22-19(17)9-4-12-24-22/h2-9,12-14H,1H3,(H,24,25)(H,26,27)
InChIKeyVFDBGMJILXMHJM-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.34
Rot. Bonds3

About 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid

2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid (PubChem CID 118078465) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
PubChem CID118078465
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
SMILESCOc1cccc(-c2c(C#Cc3c[nH]c4ncccc34)cccc2C(=O)O)c1
InChIInChI=1S/C23H16N2O3/c1-28-18-7-2-6-16(13-18)21-15(5-3-8-20(21)23(26)27)10-11-17-14-25-22-19(17)9-4-12-24-22/h2-9,12-14H,1H3,(H,24,25)(H,26,27)
InChIKeyVFDBGMJILXMHJM-UHFFFAOYSA-N
XLogP4.34
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]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

2-(2-methyl-1,3-benzothiazol-5-yl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
CID 118078021
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
8-(3-methoxyphenyl)-7-(trifluoromethyl)quinoline-6-carboxylic acid
CID 125425154
3-(3-methoxyphenyl)pyridine-2-carboxylic acid
CID 52983911
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 161285453
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58075174
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
2-ethyl-4-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538137
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
CID 67086504

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The IUPAC name of 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid (CID 118078465) is 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid is COc1cccc(-c2c(C#Cc3c[nH]c4ncccc34)cccc2C(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
The InChIKey is VFDBGMJILXMHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-28-18-7-2-6-16(13-18)21-15(5-3-8-20(21)23(26)27)10-11-17-14-25-22-19(17)9-4-12-24-22/h2-9,12-14H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid?
2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid is sourced from PubChem (CID 118078465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).