N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 105671
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: COc1cc2c([nH]c(c2CCNC(=O)C)c2ccccc2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
• InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide
• Synonyms: 2-PHENYLMELATONIN

Database IDs

• CAS Number: 151889-03-1
• PubChem SID: 162092820
• PubChem CID: 4018512

CALCULATED PROPERTIES

• Acid pKa: 15.123458
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7148392
• LogD (pH = 7.4): 2.7148392
• Log P: 2.7148392
• Molar Refractivity: 91.2936 cm^3
• Polarizability: 37.650074 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

DETAILS

MP Biomedicals - 02193704

A melatonin antagonist.