2-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)acetamide

• ChemBase ID: 226796
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCC1CCOCC1
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NCC1CCOCC1
• InChI: InChI=1S/C17H22N2O2/c1-19-12-14(15-4-2-3-5-16(15)19)10-17(20)18-11-13-6-8-21-9-7-13/h2-5,12-13H,6-11H2,1H3,(H,18,20)
• InChIKey: QZNAJJJSPQSQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-indol-3-yl)-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1-methylindol-3-yl)-N-(oxan-4-ylmethyl)acetamide

Database IDs

• PubChem SID: 164282706
• PubChem CID: 71753948

CALCULATED PROPERTIES

• Acid pKa: 15.988807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7719524
• LogD (pH = 7.4): 1.7719525
• Log P: 1.7719525
• Molar Refractivity: 83.3612 cm^3
• Polarizability: 33.20353 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds