3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 208163
• Molecular Formular: C27H24N2O7
• Molecular Mass: 488.48866
• Monoisotopic Mass: 488.15835112
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C27H24N2O7/c1-12-11-35-24-14(3)25-18(8-17(12)24)13(2)19(27(34)36-25)9-23(31)29-22(26(32)33)6-15-10-28-21-5-4-16(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: YJYJMALJPTYJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-hydroxy-1H-indol-3-yl)-2-(2-{3,5,9-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-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164264073
• PubChem CID: 4834056

CALCULATED PROPERTIES

• Acid pKa: 3.4749458
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6878147
• LogD (pH = 7.4): 0.31788486
• Log P: 3.7036018
• Molar Refractivity: 130.3614 cm^3
• Polarizability: 51.771595 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