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

• ChemBase ID: 220149
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(23-11-9-16-14-25-19-8-4-2-6-17(16)19)10-12-24-22(28)20-13-15-5-1-3-7-18(15)26-20/h1-8,13-14,25-26H,9-12H2,(H,23,27)(H,24,28)
• InChIKey: FBUILWJBHNBNMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276059
• PubChem CID: 17571990

CALCULATED PROPERTIES

• Acid pKa: 12.370259
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.309951
• LogD (pH = 7.4): 2.309947
• Log P: 2.309951
• Molar Refractivity: 108.9541 cm^3
• Polarizability: 43.62025 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds