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

• ChemBase ID: 220130
• Molecular Formular: C29H32N2O6
• Molecular Mass: 504.57418
• Monoisotopic Mass: 504.22603675
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1c[nH]c3c1cc(OC)cc3)c(=O)o2
• InChI: InChI=1S/C29H32N2O6/c1-16-20(13-25(32)30-11-9-17-15-31-22-7-6-18(34-4)12-21(17)22)28(33)36-27-19-8-10-29(2,3)37-23(19)14-24(35-5)26(16)27/h6-7,12,14-15,31H,8-11,13H2,1-5H3,(H,30,32)
• InChIKey: MTKDSWUSXFRSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276040
• PubChem CID: 17571976

CALCULATED PROPERTIES

• Acid pKa: 14.651318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8398564
• LogD (pH = 7.4): 3.8398564
• Log P: 3.8398564
• Molar Refractivity: 139.9843 cm^3
• Polarizability: 55.020695 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