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

• ChemBase ID: 220275
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NC(C(=O)NCCc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCC(C(=O)NCCc1c[nH]c2c1cccc2)NC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N4O2/c1-2-18(27-23(29)21-13-15-7-3-5-9-19(15)26-21)22(28)24-12-11-16-14-25-20-10-6-4-8-17(16)20/h3-10,13-14,18,25-26H,2,11-12H2,1H3,(H,24,28)(H,27,29)
• InChIKey: XSGSKQRCZQWZRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276185
• PubChem CID: 17572098

CALCULATED PROPERTIES

• Acid pKa: 12.352159
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.1642249
• LogD (pH = 7.4): 3.1642208
• Log P: 3.164225
• Molar Refractivity: 113.2726 cm^3
• Polarizability: 45.4663 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