2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 210521
• Molecular Formular: C27H24N2O7
• Molecular Mass: 488.48866
• Monoisotopic Mass: 488.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C27H24N2O7/c1-13-12-35-23-10-24-19(9-18(13)23)14(2)17(27(34)36-24)4-6-25(31)29-22(26(32)33)7-15-11-28-21-5-3-16(30)8-20(15)21/h3,5,8-12,22,28,30H,4,6-7H2,1-2H3,(H,29,31)(H,32,33)
• InChIKey: GJFXGPUGMSZGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164266431
• PubChem CID: 4836753

CALCULATED PROPERTIES

• Acid pKa: 3.488913
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6323607
• LogD (pH = 7.4): 0.2530773
• Log P: 3.6347492
• Molar Refractivity: 129.9212 cm^3
• Polarizability: 51.84662 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds