3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide

• ChemBase ID: 5719
• Molecular Formular: C26H25FN4O2
• Molecular Mass: 444.5007032
• Monoisotopic Mass: 444.19615428
• SMILES: Fc1cc(cc(c1)C(=O)Nc1ccc2[nH]cc(CCc3ccncc3)c2c1)N1CCOCC1
• Canonical SMILES: Fc1cc(cc(c1)N1CCOCC1)C(=O)Nc1ccc2c(c1)c(CCc1ccncc1)c[nH]2
• InChI: InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
• InChIKey: HIUFYIOMUILESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-5-(morpholin-4-yl)-N-{3-[2-(pyridin-4-yl)ethyl]-1H-indol-5-yl}benzamide
• Synonyms: 3-FLUORO-5-MORPHOLIN-4-YL-N-[3-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-5-YL]BENZAMIDE

Database IDs

• PubChem SID: 99444562; 160969146
• PubChem CID: 5326868

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.251605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.181641
• LogD (pH = 7.4): 4.507568
• Log P: 4.514828
• Molar Refractivity: 128.5788 cm^3
• Polarizability: 48.475094 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.34
• LOG S: -4.94
• Solubility (Water): 5.06e-03 g/l

DETAILS

DrugBank - DB08091

Drug information: experimental