3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 237914
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(c[nH]c2c1cccn2)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C15H12N2O2/c1-19-11-5-2-4-10(8-11)14(18)13-9-17-15-12(13)6-3-7-16-15/h2-9H,1H3,(H,16,17)
• InChIKey: XCUZGWFLQAUXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-[(3-methoxyphenyl)carbonyl]-1H-pyrrolo[2,3-b]pyridine

Database IDs

• MDL Number: MFCD12541833
• PubChem SID: 164293824
• PubChem CID: 43161328

CALCULATED PROPERTIES

• Acid pKa: 12.730578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5164838
• LogD (pH = 7.4): 2.5233881
• Log P: 2.5234792
• Molar Refractivity: 71.9789 cm^3
• Polarizability: 28.15251 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%