N-(1H-indol-6-yl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

• ChemBase ID: 227245
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CC1CC(=O)Oc2c1cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H16N2O3/c22-18(21-14-6-5-12-7-8-20-16(12)11-14)9-13-10-19(23)24-17-4-2-1-3-15(13)17/h1-8,11,13,20H,9-10H2,(H,21,22)
• InChIKey: YPFVYNZCGUMOFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-6-yl)-2-(2-oxo-3,4-dihydro-2H-1-benzopyran-4-yl)acetamide
• IUPAC Traditional name: N-(1H-indol-6-yl)-2-(2-oxo-3,4-dihydro-1-benzopyran-4-yl)acetamide

Database IDs

• PubChem SID: 164283155
• PubChem CID: 71754376

CALCULATED PROPERTIES

• Acid pKa: 13.7788925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8305793
• LogD (pH = 7.4): 2.8305793
• Log P: 2.8305793
• Molar Refractivity: 90.6341 cm^3
• Polarizability: 35.542088 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds