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

• ChemBase ID: 210220
• Molecular Formular: C27H24N2O7
• Molecular Mass: 488.48866
• Monoisotopic Mass: 488.15835112
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H24N2O7/c1-12-14(3)35-23-10-24-18(8-17(12)23)13(2)19(27(34)36-24)9-25(31)29-22(26(32)33)6-15-11-28-21-5-4-16(30)7-20(15)21/h4-5,7-8,10-11,22,28,30H,6,9H2,1-3H3,(H,29,31)(H,32,33)
• InChIKey: WSGMZSOLRCWGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266130
• PubChem CID: 4836392

CALCULATED PROPERTIES

• Acid pKa: 3.4669654
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3662916
• LogD (pH = 7.4): 0.0017514888
• Log P: 3.3897417
• Molar Refractivity: 130.4699 cm^3
• Polarizability: 51.768967 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