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

• ChemBase ID: 221274
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O4/c1-26-17-8-7-13(11-18(17)27-2)19(24)21-9-10-22-20(25)15-12-23-16-6-4-3-5-14(15)16/h3-8,11-12,23H,9-10H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NINJKHYHLUZVHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277184
• PubChem CID: 42507428

CALCULATED PROPERTIES

• Acid pKa: 12.41455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7070186
• LogD (pH = 7.4): 1.7070148
• Log P: 1.7070189
• Molar Refractivity: 102.1101 cm^3
• Polarizability: 39.515316 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds