3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]propanoic acid

• ChemBase ID: 209845
• Molecular Formular: C26H24N2O7
• Molecular Mass: 476.47796
• Monoisotopic Mass: 476.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NC(C(=O)O)Cc1c4c([nH]c1)ccc(c4)O)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H24N2O7/c1-13(34-16-6-7-18-17-3-2-4-19(17)26(33)35-23(18)11-16)24(30)28-22(25(31)32)9-14-12-27-21-8-5-15(29)10-20(14)21/h5-8,10-13,22,27,29H,2-4,9H2,1H3,(H,28,30)(H,31,32)
• InChIKey: YSCZAEFCEHFIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]propanoic acid

Database IDs

• PubChem SID: 164265755
• PubChem CID: 4835914

CALCULATED PROPERTIES

• Acid pKa: 3.4146652
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1896464
• LogD (pH = 7.4): -0.1389353
• Log P: 3.2632277
• Molar Refractivity: 125.012 cm^3
• Polarizability: 49.358307 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