4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide

• ChemBase ID: 128146
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: CN1CCC(c2c3cc(NC(=O)c4ccc(F)cc4)ccc3[nH]c2)CC1
• Canonical SMILES: CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
• InChIKey: MDMJLMDBRQXOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
• IUPAC Traditional name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
• Synonyms: LY-334,370; LY-334,370

Database IDs

• CAS Number: 182563-08-2
• PubChem SID: 162222460
• PubChem CID: 5311258
• IUPHAR ligand ID: 151
• Wikipedia Title: LY-334,370

CALCULATED PROPERTIES

• Acid pKa: 11.498351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5199529
• LogD (pH = 7.4): 2.029812
• Log P: 3.7947073
• Molar Refractivity: 103.6101 cm^3
• Polarizability: 39.558975 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true