N-[2-(6-fluoro-1H-indol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase ID: 225576
• Molecular Formular: C23H21FN2O4
• Molecular Mass: 408.4222432
• Monoisotopic Mass: 408.14853538
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCn1c2c(cc1)ccc(c2)F
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCn1ccc2c1cc(F)cc2
• InChI: InChI=1S/C23H21FN2O4/c1-13-17-5-6-20(27)14(2)22(17)30-23(29)18(13)12-21(28)25-8-10-26-9-7-15-3-4-16(24)11-19(15)26/h3-7,9,11,27H,8,10,12H2,1-2H3,(H,25,28)
• InChIKey: LNQJLWMRBSJHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-indol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC Traditional name: N-[2-(6-fluoroindol-1-yl)ethyl]-2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

Database IDs

• PubChem SID: 164281486
• PubChem CID: 71753361

CALCULATED PROPERTIES

• Acid pKa: 8.212785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4952464
• LogD (pH = 7.4): 3.43431
• Log P: 3.496082
• Molar Refractivity: 110.4837 cm^3
• Polarizability: 42.936287 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds