N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

• ChemBase ID: 5168
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: N(c1ccccc1)c1c[nH]c2c1cccn2
• Canonical SMILES: c1ccc(cc1)Nc1c[nH]c2c1cccn2
• InChI: InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
• InChIKey: CQFGXDQUQWRXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
• IUPAC Traditional name: N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine
• Synonyms: N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

Database IDs

• PubChem SID: 160968598; 99443995
• PubChem CID: 24180721

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.405416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6610413
• LogD (pH = 7.4): 2.6617146
• Log P: 2.6617231
• Molar Refractivity: 63.4264 cm^3
• Polarizability: 24.746433 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.19
• LOG S: -3.38
• Solubility (Water): 8.77e-02 g/l

DETAILS

DrugBank - DB07524

Drug information: experimental