3-(1H-indol-3-yl)-N-{2-[2-(1H-indol-3-yl)acetamido]ethyl}propanamide

• ChemBase ID: 221253
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCCNC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(10-9-16-14-26-20-7-3-1-5-18(16)20)24-11-12-25-23(29)13-17-15-27-21-8-4-2-6-19(17)21/h1-8,14-15,26-27H,9-13H2,(H,24,28)(H,25,29)
• InChIKey: WLIPHIRHZOOSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277163
• PubChem CID: 42507404

CALCULATED PROPERTIES

• Acid pKa: 15.377545
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.5260227
• LogD (pH = 7.4): 2.526023
• Log P: 2.526023
• Molar Refractivity: 112.974 cm^3
• Polarizability: 45.680473 Å^3
• Polar Surface Area: 89.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds