2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1H-indol-6-yl)acetamide

• ChemBase ID: 222642
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)Nc1cc2[nH]ccc2cc1)(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C21H20N2O5/c1-21(2)10-17(25)20-16(24)8-14(9-18(20)28-21)27-11-19(26)23-13-4-3-12-5-6-22-15(12)7-13/h3-9,22,24H,10-11H2,1-2H3,(H,23,26)
• InChIKey: HSEMGEYVBBRBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-(1H-indol-6-yl)acetamide
• IUPAC Traditional name: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(1H-indol-6-yl)acetamide

Database IDs

• PubChem SID: 164278552
• PubChem CID: 39378330

CALCULATED PROPERTIES

• Acid pKa: 9.875177
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.208508
• LogD (pH = 7.4): 3.207086
• Log P: 3.2085261
• Molar Refractivity: 104.0138 cm^3
• Polarizability: 40.494865 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds