2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 216422
• Molecular Formular: C26H24N2O5
• Molecular Mass: 444.47916
• Monoisotopic Mass: 444.16852188
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)occ1C)c[nH]2
• InChI: InChI=1S/C26H24N2O5/c1-14-13-32-23-11-24-19(9-18(14)23)15(2)20(26(30)33-24)10-25(29)27-7-6-16-12-28-22-5-4-17(31-3)8-21(16)22/h4-5,8-9,11-13,28H,6-7,10H2,1-3H3,(H,27,29)
• InChIKey: OQEBFBADURVMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272332
• PubChem CID: 16406764

CALCULATED PROPERTIES

• Acid pKa: 14.739564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6461349
• LogD (pH = 7.4): 3.6461349
• Log P: 3.6461349
• Molar Refractivity: 123.9726 cm^3
• Polarizability: 49.56829 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds