4-(1H-indol-3-yl)-N-{2-[4-(1H-indol-3-yl)butanamido]ethyl}butanamide

• ChemBase ID: 221144
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCNC(=O)CCCc1c[nH]c2c1cccc2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30N4O2/c31-25(13-5-7-19-17-29-23-11-3-1-9-21(19)23)27-15-16-28-26(32)14-6-8-20-18-30-24-12-4-2-10-22(20)24/h1-4,9-12,17-18,29-30H,5-8,13-16H2,(H,27,31)(H,28,32)
• InChIKey: SQVVVWVLSJGFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-{2-[4-(1H-indol-3-yl)butanamido]ethyl}butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-{2-[4-(1H-indol-3-yl)butanamido]ethyl}butanamide

Database IDs

• PubChem SID: 164277054
• PubChem CID: 42507266

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.467554
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.859728
• LogD (pH = 7.4): 3.8597288
• Log P: 3.8597288
• Molar Refractivity: 126.777 cm^3
• Polarizability: 51.22059 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 11

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds