3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide

• ChemBase ID: 5720
• Molecular Formular: C19H18FN3O2
• Molecular Mass: 339.3635232
• Monoisotopic Mass: 339.13830505
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]ccc2c1)N1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)
• InChIKey: VMLSXFMXUNVCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide
• IUPAC Traditional name: 3-fluoro-N-(1H-indol-5-yl)-5-(morpholin-4-yl)benzamide
• Synonyms: 3-FLUORO-N-1H-INDOL-5-YL-5-MORPHOLIN-4-YLBENZAMIDE

Database IDs

• PubChem SID: 160969147; 99444563
• PubChem CID: 5326870

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.282155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1961372
• LogD (pH = 7.4): 3.1960838
• Log P: 3.196138
• Molar Refractivity: 96.3975 cm^3
• Polarizability: 36.253937 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.14
• LOG S: -3.72
• Solubility (Water): 6.48e-02 g/l

DETAILS

DrugBank - DB08092

Drug information: experimental