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

• ChemBase ID: 209617
• Molecular Formular: C28H26N2O7
• Molecular Mass: 502.51524
• Monoisotopic Mass: 502.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)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)oc(c1C)C
• InChI: InChI=1S/C28H26N2O7/c1-13-15(3)36-24-11-25-20(10-19(13)24)14(2)18(28(35)37-25)5-7-26(32)30-23(27(33)34)8-16-12-29-22-6-4-17(31)9-21(16)22/h4,6,9-12,23,29,31H,5,7-8H2,1-3H3,(H,30,32)(H,33,34)
• InChIKey: AHRMMUYROBZTML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265527
• PubChem CID: 4835697

CALCULATED PROPERTIES

• Acid pKa: 3.4892113
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8322078
• LogD (pH = 7.4): 0.45272586
• Log P: 3.8343105
• Molar Refractivity: 135.0709 cm^3
• Polarizability: 53.608715 Å^3
• Polar Surface Area: 141.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds