3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 210011
• Molecular Formular: C27H24N2O7
• Molecular Mass: 488.48866
• Monoisotopic Mass: 488.15835112
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H24N2O7/c1-12-6-21-24(25-23(12)13(2)11-35-25)14(3)17(27(34)36-21)9-22(31)29-20(26(32)33)7-15-10-28-19-5-4-16(30)8-18(15)19/h4-6,8,10-11,20,28,30H,7,9H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: BABZFOMJVLCTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164265921
• PubChem CID: 4836140

CALCULATED PROPERTIES

• Acid pKa: 4.102063
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.2917912
• LogD (pH = 7.4): 0.602963
• Log P: 3.7036018
• Molar Refractivity: 130.3614 cm^3
• Polarizability: 51.772167 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds