Methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate

• Catalog: OFC1098340272
• CAS: 1098340-27-2
• Category: Fluorinated Indoles
• Purity: 95%
• MDL Number: MFCD11655690

• IUPAC Name: methyl 4-(trifluoromethyl)-1H-indole-2-carboxylate
• InChI: InChI=1S/C11H8F3NO2/c1-17-10(16)9-5-6-7(11(12,13)14)3-2-4-8(6)15-9/h2-5,15H,1H3
• InChI Key: HEEQKKQXILYZNF-UHFFFAOYSA-N
• Isomeric SMILES: COC(=O)C1=CC2=C(C=CC=C2N1)C(F)(F)F
• EC Number: 815-613-6

• Molecular Formula: C11H8F3NO2
• Molecular Weight: 243.18
• Molar Refractivity: 54.58
• Storage: Sealed in dry, 2-8 °C

• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 243.05071298 g/mol
• Monoisotopic Mass: 243.05071298 g/mol
• Topological Polar Surface Area: 42.1Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 306
• Bioavailability Score: 0.55
• Egan: 0.0
• Ghose: None
• Lipinski: 0.0
• Muegge: 0.0
• Veber: 0.0
• Consensus LogP: 3.04
• MLogP: 2.36
• SILICOS-IT: 3.38
• WLogP: 4.13
• XLogP3: 3.12
• iLogP: 2.2
• BBB Permeant: Yes
• CYP1A2 Inhibitor: Yes
• CYP2C19 Inhibitor: No
• CYP2C9 Inhibitor: No
• CYP2D6 Inhibitor: No
• CYP3A4 Inhibitor: No
• GI Absorption: High
• LogKp: -5.57 cm/s
• P-gp Substrate: No
• Fraction Csp3: 0.18