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

• ChemBase ID: 210388
• Molecular Formular: C27H25ClN2O7
• Molecular Mass: 524.9496
• Monoisotopic Mass: 524.13502883
• SMILES: c12c3c(oc(=O)c1CCCC2)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)CCCC3)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H25ClN2O7/c1-13(25(32)30-22(26(33)34)8-14-12-29-21-7-6-15(31)9-18(14)21)36-24-11-23-19(10-20(24)28)16-4-2-3-5-17(16)27(35)37-23/h6-7,9-13,22,29,31H,2-5,8H2,1H3,(H,30,32)(H,33,34)
• InChIKey: WWINEUBQOXEJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266298
• PubChem CID: 4836603

CALCULATED PROPERTIES

• Acid pKa: 3.4321327
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.2549875
• LogD (pH = 7.4): 0.9142681
• Log P: 4.311841
• Molar Refractivity: 134.4178 cm^3
• Polarizability: 53.111267 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