3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

• ChemBase ID: 208707
• Molecular Formular: C27H26N2O7
• Molecular Mass: 490.50454
• Monoisotopic Mass: 490.17400118
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)CCCC3
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H26N2O7/c1-14-23(9-7-18-17-4-2-3-5-19(17)27(34)36-25(14)18)35-13-24(31)29-22(26(32)33)10-15-12-28-21-8-6-16(30)11-20(15)21/h6-9,11-12,22,28,30H,2-5,10,13H2,1H3,(H,29,31)(H,32,33)
• InChIKey: MXGSVROLGUVQLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-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-({4-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]propanoic acid

Database IDs

• PubChem SID: 164264617
• PubChem CID: 4834667

CALCULATED PROPERTIES

• Acid pKa: 3.4473336
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.6101704
• LogD (pH = 7.4): 0.25899687
• Log P: 3.6524537
• Molar Refractivity: 130.1603 cm^3
• Polarizability: 51.121822 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