3-(1-acetyl-1H-indol-3-yl)-3,4-dihydro-2H-1-benzopyran-2,4-dione

• ChemBase ID: 182813
• Molecular Formular: C19H13NO4
• Molecular Mass: 319.31082
• Monoisotopic Mass: 319.0844579
• SMILES: C1(c2cn(c3c2cccc3)C(=O)C)C(=O)Oc2c(C1=O)cccc2
• Canonical SMILES: O=C1Oc2ccccc2C(=O)C1c1cn(c2c1cccc2)C(=O)C
• 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/h2-10,17H,1H3
• InChIKey: GTJORMGEUQRCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetyl-1H-indol-3-yl)-3,4-dihydro-2H-1-benzopyran-2,4-dione
• IUPAC Traditional name: 3-(1-acetylindol-3-yl)-3H-1-benzopyran-2,4-dione

Database IDs

• PubChem SID: 164238723
• PubChem CID: 3650852

CALCULATED PROPERTIES

• Acid pKa: 4.4027934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.455235
• LogD (pH = 7.4): -0.2035437
• Log P: 2.3490899
• Molar Refractivity: 86.3199 cm^3
• Polarizability: 34.448757 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds