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

• ChemBase ID: 220200
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CNC(=O)c1cc2c([nH]1)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20(22-10-9-15-12-23-18-8-4-2-6-16(15)18)13-24-21(27)19-11-14-5-1-3-7-17(14)25-19/h1-8,11-12,23,25H,9-10,13H2,(H,22,26)(H,24,27)
• InChIKey: CXLRIKMWKCVILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276110
• PubChem CID: 17572031

CALCULATED PROPERTIES

• Acid pKa: 12.357222
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.0729382
• LogD (pH = 7.4): 2.0729342
• Log P: 2.0729384
• Molar Refractivity: 104.2547 cm^3
• Polarizability: 41.774216 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