4-(Benzyloxy)-6-fluoro-1H-indole

• Catalog: OFC312314264
• CAS: 312314-26-4
• Category: Fluorinated Indoles
• Synonyms: 1H-Indole, 6-fluoro-4-(phenylMethoxy)-
• Purity: 95%
• MDL Number: MFCD12405197

• IUPAC Name: 6-fluoro-4-phenylmethoxy-1H-indole
• InChI: InChI=1S/C15H12FNO/c16-12-8-14-13(6-7-17-14)15(9-12)18-10-11-4-2-1-3-5-11/h1-9,17H,10H2
• InChI Key: MKROWIBAAADFHD-UHFFFAOYSA-N
• Isomeric SMILES: C1=CC=C(C=C1)COC2=CC(=CC3=C2C=CN3)F

• Molecular Formula: C15H12FNO
• Molecular Weight: 241.26
• Molar Refractivity: 69.24
• Storage: Keep in dark place, inert atmosphere, room temperature

• XLogP3-AA: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 241.090292168 g/mol
• Monoisotopic Mass: 241.090292168 g/mol
• Topological Polar Surface Area: 25Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 3.51
• MLogP: 3.05
• SILICOS-IT: 4.38
• WLogP: 4.15
• XLogP3: 3.61
• iLogP: 2.38
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: Yes
• CYP3A4 Inhibitor: Yes
• GI Absorption: High
• LogKp: -5.21 cm/s
• P-gp Substrate: Yes
• Fraction Csp3: 0.07

• GHS Pictogram: GHS07
• Hazard Statements: H302-H315-H319-H335
• Precautionary Statements: P261-P305+P351+P338