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

• ChemBase ID: 154954
• Molecular Formular: C21H23ClFN3O
• Molecular Mass: 387.8782232
• Monoisotopic Mass: 387.15136827
• SMILES: CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F.Cl
• Canonical SMILES: CN1CCC(CC1)c1c[nH]c2c1cc(cc2)NC(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C21H22FN3O.ClH/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);1H
• InChIKey: DGPDGAPZTPSHBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide hydrochloride
• IUPAC Traditional name: 4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide hydrochloride
• Synonyms: 4-Fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]benzamide hydrochloride hydrate; LY-334370 hydrochloride hydrate

Database IDs

• MDL Number: MFCD11519957
• PubChem SID: 162249092
• PubChem CID: 19710026

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

PROPERTIES

Physical Property

• Solubility: H2O: ≥5 mg/mL (warmed)
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H22FN3O · HCl · xH2O

DETAILS

Sigma Aldrich - SML0010

Biochem/physiol Actions
LY-334370 hydrochloride is a selective 5-HT1F receptor agonist.