N-[2-(1H-indol-3-yl)ethyl]-3-[(4-methoxy-1H-indol-2-yl)formamido]propanamide

• ChemBase ID: 220542
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(cc2c([nH]1)cccc2OC)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c1-30-21-8-4-7-19-17(21)13-20(27-19)23(29)25-12-10-22(28)24-11-9-15-14-26-18-6-3-2-5-16(15)18/h2-8,13-14,26-27H,9-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: WDDFTFHHYHFQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276452
• PubChem CID: 17572338

CALCULATED PROPERTIES

• Acid pKa: 12.585054
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.1522796
• LogD (pH = 7.4): 2.1522772
• Log P: 2.1522799
• Molar Refractivity: 115.4173 cm^3
• Polarizability: 46.11772 Å^3
• Polar Surface Area: 99.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds