2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase ID: 218624
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCc1c3c([nH]c1)cc(cc3)OC)cc2)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H24N2O5/c1-14-15(2)24(28)31-22-11-18(5-6-19(14)22)30-13-23(27)25-9-8-16-12-26-21-10-17(29-3)4-7-20(16)21/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,25,27)
• InChIKey: JTQHDGZZZQPVNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164274534
• PubChem CID: 16408577

CALCULATED PROPERTIES

• Acid pKa: 14.735714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1695752
• LogD (pH = 7.4): 3.1695752
• Log P: 3.1695752
• Molar Refractivity: 116.3717 cm^3
• Polarizability: 45.93857 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds