N-(1H-indol-5-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 218008
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C25H24N2O4/c1-14-18-11-16-6-8-25(2,3)31-21(16)13-22(18)30-24(29)19(14)12-23(28)27-17-4-5-20-15(10-17)7-9-26-20/h4-5,7,9-11,13,26H,6,8,12H2,1-3H3,(H,27,28)
• InChIKey: YQJFPGJYCXZEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273918
• PubChem CID: 16407994

CALCULATED PROPERTIES

• Acid pKa: 10.954607
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1596317
• LogD (pH = 7.4): 4.159512
• Log P: 4.159633
• Molar Refractivity: 119.2487 cm^3
• Polarizability: 46.29172 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds