2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide

• ChemBase ID: 154939
• Molecular Formular: C18H17FN2O
• Molecular Mass: 296.3387832
• Monoisotopic Mass: 296.13249139
• SMILES: Cc1c(c2ccccc2[nH]1)CCNC(=O)c1ccccc1F
• Canonical SMILES: O=C(c1ccccc1F)NCCc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)
• InChIKey: UXRKUKRXVWJFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
• Synonyms: 2-Fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-benzamide; CK 666; CK-0944666; CK-666

Database IDs

• CAS Number: 442633-00-3
• MDL Number: MFCD03036271
• PubChem SID: 162249077
• PubChem CID: 589075

CALCULATED PROPERTIES

• Acid pKa: 13.261749
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.5017216
• LogD (pH = 7.4): 3.5017211
• Log P: 3.5017219
• Molar Refractivity: 85.8533 cm^3
• Polarizability: 33.05187 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥25 mg/mL
• Apperance: white to tan powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H17FN2O

DETAILS

Sigma Aldrich - SML0006

Biochem/physiol Actions
CK-666 is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex.