N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide

• ChemBase ID: 217689
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-23-15-9-14(10-16(11-15)24-2)19(22)20-8-7-13-12-21-18-6-4-3-5-17(13)18/h3-6,9-12,21H,7-8H2,1-2H3,(H,20,22)
• InChIKey: QDINILSJORXYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide

Database IDs

• PubChem SID: 164273599
• PubChem CID: 9120119

CALCULATED PROPERTIES

• Acid pKa: 14.214495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8441157
• LogD (pH = 7.4): 2.844116
• Log P: 2.844116
• Molar Refractivity: 93.4136 cm^3
• Polarizability: 36.678112 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds