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

• ChemBase ID: 214993
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(NCCc1ccc(cc1)O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c23-17-10-8-15(9-11-17)12-13-21-20(24)7-3-4-16-14-22-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,22-23H,3-4,7,12-13H2,(H,21,24)
• InChIKey: OPPJZUUQOXKQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270903
• PubChem CID: 7097104

CALCULATED PROPERTIES

• Acid pKa: 9.504587
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7251527
• LogD (pH = 7.4): 3.7218156
• Log P: 3.725196
• Molar Refractivity: 95.7215 cm^3
• Polarizability: 38.021637 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds