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

• ChemBase ID: 226172
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: n1(ccc2c1cccc2)CCNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N2O3/c1-23-17-8-7-15(13-18(17)24-2)19(22)20-10-12-21-11-9-14-5-3-4-6-16(14)21/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)
• InChIKey: XGJGTJDVZIDQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282082
• PubChem CID: 4097145

CALCULATED PROPERTIES

• Acid pKa: 14.6963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8563783
• LogD (pH = 7.4): 2.8563786
• Log P: 2.8563786
• Molar Refractivity: 93.0317 cm^3
• Polarizability: 36.679966 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds