3-(1H-indol-3-yl)-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 185150
• Molecular Formular: C22H18N2O6
• Molecular Mass: 406.38812
• Monoisotopic Mass: 406.11648631
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)O)NC(=O)COc1cc2oc(=O)ccc2cc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H18N2O6/c25-20(12-29-15-7-5-13-6-8-21(26)30-19(13)10-15)24-18(22(27)28)9-14-11-23-17-4-2-1-3-16(14)17/h1-8,10-11,18,23H,9,12H2,(H,24,25)(H,27,28)
• InChIKey: RAVDWUJYQNJZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164241060
• PubChem CID: 3491622

CALCULATED PROPERTIES

• Acid pKa: 3.5441372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3730376
• LogD (pH = 7.4): -1.0394883
• Log P: 2.322241
• Molar Refractivity: 107.0993 cm^3
• Polarizability: 42.10888 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds