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

• ChemBase ID: 5169
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: COc1cccc(c1)Cc1c2c([nH]c1)nccc2
• Canonical SMILES: COc1cccc(c1)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
• InChIKey: GHQCCHWTDLTMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 99443996; 160968599
• PubChem CID: 24180722

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.083002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.132449
• LogD (pH = 7.4): 3.155615
• Log P: 3.1559203
• Molar Refractivity: 71.1406 cm^3
• Polarizability: 27.878197 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.52
• LOG S: -4.01
• Solubility (Water): 2.33e-02 g/l

DETAILS

DrugBank - DB07525

Drug information: experimental