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

• ChemBase ID: 185976
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2O2/c1-2-13-24-17-9-7-15(8-10-17)20(23)21-12-11-16-14-22-19-6-4-3-5-18(16)19/h3-10,14,22H,2,11-13H2,1H3,(H,21,23)
• InChIKey: ZZFBSARHXJEMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241886
• PubChem CID: 1747891

CALCULATED PROPERTIES

• Acid pKa: 15.032738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8811173
• LogD (pH = 7.4): 3.8811176
• Log P: 3.8811176
• Molar Refractivity: 96.223 cm^3
• Polarizability: 37.870605 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds