3-(1H-indol-3-yl)-N-(2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 218619
• Molecular Formular: C20H16N2O3
• Molecular Mass: 332.35264
• Monoisotopic Mass: 332.11609238
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H16N2O3/c23-19(9-5-14-12-21-17-4-2-1-3-16(14)17)22-15-7-8-18-13(11-15)6-10-20(24)25-18/h1-4,6-8,10-12,21H,5,9H2,(H,22,23)
• InChIKey: RNHDLUPIAQWFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-N-(2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: 3-(1H-indol-3-yl)-N-(2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164274529
• PubChem CID: 16408571

CALCULATED PROPERTIES

• Acid pKa: 14.351797
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3987405
• LogD (pH = 7.4): 3.3987405
• Log P: 3.3987405
• Molar Refractivity: 96.821 cm^3
• Polarizability: 37.220406 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds