4-(1H-indol-3-yl)-N-(2-oxo-2H-chromen-6-yl)butanamide

• ChemBase ID: 218174
• Molecular Formular: C21H18N2O3
• Molecular Mass: 346.37922
• Monoisotopic Mass: 346.13174245
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ccc(=O)o2)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N2O3/c24-20(7-3-4-15-13-22-18-6-2-1-5-17(15)18)23-16-9-10-19-14(12-16)8-11-21(25)26-19/h1-2,5-6,8-13,22H,3-4,7H2,(H,23,24)
• InChIKey: GEEBZAOSSLSEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-indol-3-yl)-N-(2-oxo-2H-chromen-6-yl)butanamide
• IUPAC Traditional name: 4-(1H-indol-3-yl)-N-(2-oxochromen-6-yl)butanamide

Database IDs

• PubChem SID: 164274084
• PubChem CID: 16408152

CALCULATED PROPERTIES

• Acid pKa: 14.367651
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8433092
• LogD (pH = 7.4): 3.8433092
• Log P: 3.8433092
• Molar Refractivity: 101.422 cm^3
• Polarizability: 39.065018 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds