N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-phenylbutanamide

• ChemBase ID: 208975
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C(c1ccccc1)CC)ccc(c2)OC
• Canonical SMILES: CCC(c1ccccc1)C(=O)NCCc1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C21H24N2O2/c1-3-18(15-7-5-4-6-8-15)21(24)22-12-11-16-14-23-20-13-17(25-2)9-10-19(16)20/h4-10,13-14,18,23H,3,11-12H2,1-2H3,(H,22,24)
• InChIKey: GGNAKHXMYIEERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-phenylbutanamide
• IUPAC Traditional name: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-phenylbutanamide

Database IDs

• PubChem SID: 164264885
• PubChem CID: 4834989

CALCULATED PROPERTIES

• Acid pKa: 15.618224
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9695075
• LogD (pH = 7.4): 3.9695075
• Log P: 3.9695075
• Molar Refractivity: 100.1773 cm^3
• Polarizability: 39.94013 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds