3-(1H-indol-3-yl)-2-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid

• ChemBase ID: 192940
• Molecular Formular: C26H23N3O5
• Molecular Mass: 457.47792
• Monoisotopic Mass: 457.16377085
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)OC)cccc1)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: LALOFAYUIQWXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-{[2-(4-methoxybenzamido)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164248850
• PubChem CID: 2883357

CALCULATED PROPERTIES

• Acid pKa: 3.5338256
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4744732
• LogD (pH = 7.4): 1.068417
• Log P: 4.4336114
• Molar Refractivity: 128.3138 cm^3
• Polarizability: 49.113617 Å^3
• Polar Surface Area: 120.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds