N-[(3,4-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 217965
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-19-11-10-15(12-20(19)26-2)13-23-21(24)9-5-6-16-14-22-18-8-4-3-7-17(16)18/h3-4,7-8,10-12,14,22H,5-6,9,13H2,1-2H3,(H,23,24)
• InChIKey: VZKILDZZJKMCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164273875
• PubChem CID: 16407952

CALCULATED PROPERTIES

• Acid pKa: 15.463589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4247572
• LogD (pH = 7.4): 3.4247575
• Log P: 3.4247575
• Molar Refractivity: 101.912 cm^3
• Polarizability: 40.587814 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds