N-(1H-indol-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide

• ChemBase ID: 227642
• Molecular Formular: C26H20N2O5
• Molecular Mass: 440.4474
• Monoisotopic Mass: 440.13722175
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)Nc2c3c([nH]cc3)ccc2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C26H20N2O5/c1-31-23-7-2-4-17-14-20(26(30)33-25(17)23)16-8-10-18(11-9-16)32-15-24(29)28-22-6-3-5-21-19(22)12-13-27-21/h2-14,27H,15H2,1H3,(H,28,29)
• InChIKey: ACIUNDICORWNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-yl)-2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(1H-indol-4-yl)-2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]acetamide

Database IDs

• PubChem SID: 164283552
• PubChem CID: 71754767

CALCULATED PROPERTIES

• Acid pKa: 12.1386385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.147152
• LogD (pH = 7.4): 4.1471443
• Log P: 4.147152
• Molar Refractivity: 124.3755 cm^3
• Polarizability: 48.22839 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds