3-(1-acetyl-1H-indol-3-yl)-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 180827
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: c1(c2cn(c3c2cccc3)C(=O)C)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: O=c1oc2ccccc2c(c1c1cn(c2c1cccc2)C(=O)C)O
• InChI: InChI=1S/C19H13NO4/c1-11(21)20-10-14(12-6-2-4-8-15(12)20)17-18(22)13-7-3-5-9-16(13)24-19(17)23/h2-10,22H,1H3
• InChIKey: UPXQMMGMYZLGGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetyl-1H-indol-3-yl)-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(1-acetylindol-3-yl)-4-hydroxychromen-2-one

Database IDs

• PubChem SID: 164236737
• PubChem CID: 54683184

CALCULATED PROPERTIES

• Acid pKa: 5.82588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9488103
• LogD (pH = 7.4): 0.5544017
• Log P: 2.1164715
• Molar Refractivity: 88.2498 cm^3
• Polarizability: 34.91196 Å^3
• Polar Surface Area: 68.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds