4-(1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]butanamide

• ChemBase ID: 217846
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-25-18-11-9-16(10-12-18)13-14-22-21(24)8-4-5-17-15-23-20-7-3-2-6-19(17)20/h2-3,6-7,9-12,15,23H,4-5,8,13-14H2,1H3,(H,22,24)
• InChIKey: DXGBBGKMYPPYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]butanamide

Database IDs

• PubChem SID: 164273756
• PubChem CID: 16407837

CALCULATED PROPERTIES

• Acid pKa: 15.747838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8710895
• LogD (pH = 7.4): 3.87109
• Log P: 3.87109
• Molar Refractivity: 100.2038 cm^3
• Polarizability: 39.94229 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds