3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine

• ChemBase ID: 5623
• Molecular Formular: C26H23N5O
• Molecular Mass: 421.49372
• Monoisotopic Mass: 421.19026038
• SMILES: Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2cc[nH]c2c1
• Canonical SMILES: Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
• InChIKey: KMBPJSHPAXOXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
• IUPAC Traditional name: 3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
• Synonyms: N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

Database IDs

• PubChem SID: 99444465; 160969051
• PubChem CID: 11633167

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.29607
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6339505
• LogD (pH = 7.4): 3.7241628
• Log P: 3.894945
• Molar Refractivity: 128.3408 cm^3
• Polarizability: 50.606045 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.71
• LOG S: -5.69
• Solubility (Water): 8.65e-04 g/l

DETAILS

DrugBank - DB07994

Drug information: experimental