Methyl 3-(trans-2-fluorocyclohexyl)-1H-indole-6-carboxylate

• Catalog: OFC936711512
• CAS: 936711-51-2
• Category: Fluorinated Indoles
• Purity: 97%

• IUPAC Name: methyl 3-[(1R,2S)-2-fluorocyclohexyl]-1H-indole-6-carboxylate
• InChI: InChI=1S/C16H18FNO2/c1-20-16(19)10-6-7-12-13(9-18-15(12)8-10)11-4-2-3-5-14(11)17/h6-9,11,14,18H,2-5H2,1H3/t11-,14+/m1/s1
• InChI Key: FLVIVLNSOAYNIT-RISCZKNCSA-N
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)C(=CN2)[C@H]3CCCC[C@@H]3F

• Molecular Formula: C16H18FNO2
• Molecular Weight: 275.32
• Molar Refractivity: 76.52
• Storage: Keep in dark place, inert atmosphere, room temperature

• XLogP3-AA: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 275.13215698 g/mol
• Monoisotopic Mass: 275.13215698 g/mol
• Topological Polar Surface Area: 42.1Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 362
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 3.6
• MLogP: 3.12
• SILICOS-IT: 4.08
• WLogP: 4.37
• XLogP3: 3.75
• iLogP: 2.67
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: Yes
• CYP2C9 Inhibitor: Yes
• CYP2D6 Inhibitor: Yes
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -5.32 cm/s
• P-gp Substrate: Yes
• Fraction Csp3: 0.44