(2S)-2-(1H-indol-2-ylformamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 220041
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N[C@H](C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C([C@@H](NC(=O)c1cc2c([nH]1)cccc2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c1-14(25-22(28)20-12-15-6-2-4-8-18(15)26-20)21(27)23-11-10-16-13-24-19-9-5-3-7-17(16)19/h2-9,12-14,24,26H,10-11H2,1H3,(H,23,27)(H,25,28)/t14-/m0/s1
• InChIKey: FZNTVNXRBDQYGO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275951
• PubChem CID: 17571899

CALCULATED PROPERTIES

• Acid pKa: 12.352525
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.6417027
• LogD (pH = 7.4): 2.6416984
• Log P: 2.6417027
• Molar Refractivity: 108.7486 cm^3
• Polarizability: 43.620216 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds