2-hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile

• ChemBase ID: 313040
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1c(cc2c(c1)[nH]c(c2c1ccc(cn1)CN1CCOCC1)O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)c(c1ccc(cn1)CN1CCOCC1)c([nH]2)O
• InChI: InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
• InChIKey: BLTVBQXJFVRPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile
• IUPAC Traditional name: 2-hydroxy-3-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-indole-5-carbonitrile
• Synonyms: AZD1080

Database IDs

• CAS Number: 612487-72-6

CALCULATED PROPERTIES

• Acid pKa: 6.9740653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0710016
• LogD (pH = 7.4): 1.6823527
• Log P: 1.8583803
• Molar Refractivity: 94.3248 cm^3
• Polarizability: 38.755646 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: GSK-3

Product Information

• Salt Data: Free Base