N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 216760
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2c3c([nH]c2)ccc(c3)OC)OC(CC1)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1cc3OC(C)(C)CCc3c3c1c(C)c(c(=O)o3)C)c[nH]2
• InChI: InChI=1S/C29H32N2O6/c1-16-17(2)28(33)36-27-20-8-10-29(3,4)37-23(20)13-24(26(16)27)35-15-25(32)30-11-9-18-14-31-22-7-6-19(34-5)12-21(18)22/h6-7,12-14,31H,8-11,15H2,1-5H3,(H,30,32)
• InChIKey: ZDCXTKTVNQLRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272670
• PubChem CID: 16406972

CALCULATED PROPERTIES

• Acid pKa: 14.8807745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.193513
• LogD (pH = 7.4): 4.193513
• Log P: 4.193513
• Molar Refractivity: 139.8025 cm^3
• Polarizability: 55.020267 Å^3
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds