3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 210514
• Molecular Formular: C26H24N2O7
• Molecular Mass: 476.47796
• Monoisotopic Mass: 476.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)cc3)CCCC2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H24N2O7/c29-15-5-8-21-20(10-15)14(12-27-21)9-22(25(31)32)28-24(30)13-34-16-6-7-18-17-3-1-2-4-19(17)26(33)35-23(18)11-16/h5-8,10-12,22,27,29H,1-4,9,13H2,(H,28,30)(H,31,32)
• InChIKey: RXEFVDDEICTLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164266424
• PubChem CID: 4836751

CALCULATED PROPERTIES

• Acid pKa: 3.3543367
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0078226
• LogD (pH = 7.4): -0.27798074
• Log P: 3.1390321
• Molar Refractivity: 125.1191 cm^3
• Polarizability: 49.35846 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds