2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210064
• Molecular Formular: C26H23ClN2O7
• Molecular Mass: 510.92302
• Monoisotopic Mass: 510.11937877
• SMILES: c12c3c(oc(=O)c1CCC2)cc(OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)c(c3)Cl
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C26H23ClN2O7/c1-12(35-23-10-22-18(9-19(23)27)15-3-2-4-16(15)26(34)36-22)24(31)29-21(25(32)33)7-13-11-28-20-6-5-14(30)8-17(13)20/h5-6,8-12,21,28,30H,2-4,7H2,1H3,(H,29,31)(H,32,33)
• InChIKey: NACMXIVJYCAUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-[2-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164265974
• PubChem CID: 4836206

CALCULATED PROPERTIES

• Acid pKa: 3.4321294
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.8104154
• LogD (pH = 7.4): 0.4696985
• Log P: 3.8672724
• Molar Refractivity: 129.8168 cm^3
• Polarizability: 51.27756 Å^3
• Polar Surface Area: 137.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds