3-(2-fluorophenyl)-4-oxo-4H-chromen-7-yl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

• ChemBase ID: 199597
• Molecular Formular: C26H20ClFN2O4
• Molecular Mass: 478.8994032
• Monoisotopic Mass: 478.10956303
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(Cc1c[nH]c3c1cccc3)N)cc2)c1c(F)cccc1.Cl
• Canonical SMILES: NC(C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1F)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C26H19FN2O4.ClH/c27-21-7-3-1-6-18(21)20-14-32-24-12-16(9-10-19(24)25(20)30)33-26(31)22(28)11-15-13-29-23-8-4-2-5-17(15)23;/h1-10,12-14,22,29H,11,28H2;1H
• InChIKey: JJRAIYTYCOEHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-4-oxo-4H-chromen-7-yl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: 3-(2-fluorophenyl)-4-oxochromen-7-yl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

Database IDs

• PubChem SID: 164255507
• PubChem CID: 52993869

CALCULATED PROPERTIES

• Acid pKa: 16.145666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2627718
• LogD (pH = 7.4): 4.4075603
• Log P: 4.487254
• Molar Refractivity: 120.6481 cm^3
• Polarizability: 47.50449 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds