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

• ChemBase ID: 202877
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N2O2/c1-22-15-8-6-13(7-9-15)18(21)19-11-10-14-12-20-17-5-3-2-4-16(14)17/h2-9,12,20H,10-11H2,1H3,(H,19,21)
• InChIKey: LABMYGHGOYWMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258787
• PubChem CID: 699107

CALCULATED PROPERTIES

• Acid pKa: 15.038989
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.001787
• LogD (pH = 7.4): 3.0017872
• Log P: 3.0017872
• Molar Refractivity: 86.9504 cm^3
• Polarizability: 34.178932 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds