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

• ChemBase ID: 220506
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(cc2c([nH]1)cccc2OC)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H24N4O3/c1-14(22(28)24-11-10-15-13-25-18-7-4-3-6-16(15)18)26-23(29)20-12-17-19(27-20)8-5-9-21(17)30-2/h3-9,12-14,25,27H,10-11H2,1-2H3,(H,24,28)(H,26,29)/t14-/m0/s1
• InChIKey: SKEMYHYCULDBEK-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276416
• PubChem CID: 17572307

CALCULATED PROPERTIES

• Acid pKa: 12.567118
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.4840312
• LogD (pH = 7.4): 2.4840288
• Log P: 2.4840314
• Molar Refractivity: 115.2118 cm^3
• Polarizability: 46.11769 Å^3
• Polar Surface Area: 99.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds