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

• ChemBase ID: 193017
• Molecular Formular: C26H23N3O4
• Molecular Mass: 441.47852
• Monoisotopic Mass: 441.16885623
• SMILES: C(=O)(c1c(NC(=O)c2ccc(cc2)C)cccc1)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: VIPXLWNGZDNITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248927
• PubChem CID: 2883498

CALCULATED PROPERTIES

• Acid pKa: 3.5532868
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.1643076
• LogD (pH = 7.4): 1.7457222
• Log P: 5.1047044
• Molar Refractivity: 126.8918 cm^3
• Polarizability: 48.360733 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds