N-(2,5-dimethoxyphenyl)-4-(1H-indol-3-yl)butanamide

• ChemBase ID: 218533
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C20H22N2O3/c1-24-15-10-11-19(25-2)18(12-15)22-20(23)9-5-6-14-13-21-17-8-4-3-7-16(14)17/h3-4,7-8,10-13,21H,5-6,9H2,1-2H3,(H,22,23)
• InChIKey: IMJBVDWBUIEPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethoxyphenyl)-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-(2,5-dimethoxyphenyl)-4-(1H-indol-3-yl)butanamide

Database IDs

• PubChem SID: 164274443
• PubChem CID: 16408493

CALCULATED PROPERTIES

• Acid pKa: 12.239127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7178528
• LogD (pH = 7.4): 3.7178469
• Log P: 3.7178528
• Molar Refractivity: 98.8578 cm^3
• Polarizability: 38.733448 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds