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

• ChemBase ID: 220867
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c30-24(11-5-6-18-16-28-22-9-3-1-7-20(18)22)26-14-15-27-25(31)13-12-19-17-29-23-10-4-2-8-21(19)23/h1-4,7-10,16-17,28-29H,5-6,11-15H2,(H,26,30)(H,27,31)
• InChIKey: SSWJVUYUBWFXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276777
• PubChem CID: 42506947

CALCULATED PROPERTIES

• Acid pKa: 15.449668
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 3.4151597
• LogD (pH = 7.4): 3.4151602
• Log P: 3.4151602
• Molar Refractivity: 122.176 cm^3
• Polarizability: 49.37411 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds