2-(1H-indol-3-yl)-2-(morpholin-4-yl)acetonitrile

• ChemBase ID: 113359
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: c1(c[nH]c2c1cccc2)C(N1CCOCC1)C#N
• Canonical SMILES: N#CC(c1c[nH]c2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C14H15N3O/c15-9-14(17-5-7-18-8-6-17)12-10-16-13-4-2-1-3-11(12)13/h1-4,10,14,16H,5-8H2
• InChIKey: NTHGJKXLKFTSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-(morpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-(morpholin-4-yl)acetonitrile
• Synonyms: 1H-indol-3-yl(morpholin-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD00725052
• PubChem SID: 162097846
• PubChem CID: 304450

CALCULATED PROPERTIES

• Acid pKa: 14.51299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5355041
• LogD (pH = 7.4): 1.5427
• Log P: 1.5427926
• Molar Refractivity: 69.5709 cm^3
• Polarizability: 27.922749 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.496

Product Information

• Purity: 95+%