4-(1H-indol-3-yl)-N-[2-(1H-indol-3-ylformamido)ethyl]butanamide

• ChemBase ID: 220834
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCCc1c[nH]c2c1cccc2)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O2/c28-22(11-5-6-16-14-26-20-9-3-1-7-17(16)20)24-12-13-25-23(29)19-15-27-21-10-4-2-8-18(19)21/h1-4,7-10,14-15,26-27H,5-6,11-13H2,(H,24,28)(H,25,29)
• InChIKey: YTTNTZBTPBTBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276744
• PubChem CID: 42506898

CALCULATED PROPERTIES

• Acid pKa: 12.416592
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 2.9904256
• LogD (pH = 7.4): 2.990422
• Log P: 2.990426
• Molar Refractivity: 113.5236 cm^3
• Polarizability: 45.466503 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