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CAS No. : | 167631-21-2 | MDL No. : | MFCD13184347 |
Formula : | C11H9FINO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QFJIFAVZNQADDY-UHFFFAOYSA-N |
M.W : | 333.10 | Pubchem ID : | 46839973 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.18 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.06 |
TPSA : | 42.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 2.53 |
Log Po/w (XLOGP3) : | 3.35 |
Log Po/w (WLOGP) : | 3.51 |
Log Po/w (MLOGP) : | 2.89 |
Log Po/w (SILICOS-IT) : | 4.09 |
Consensus Log Po/w : | 3.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.23 |
Solubility : | 0.0194 mg/ml ; 0.0000584 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.91 |
Solubility : | 0.0408 mg/ml ; 0.000123 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.96 |
Solubility : | 0.00361 mg/ml ; 0.0000108 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With iodine; potassium hydroxide In N,N-dimethyl-formamide at 20℃; for 1.5 h; | General procedure: Method A: to a DMF solution (5 mL) of crushed pellets of KOH (4.0 eq.) and indole (1.0 eq.) at room temperature was dropwise added a solution of iodine (1eq) in DMF (3 mL). After 1.5 h, the mixture was poured onto a saturated aqueous solution (15 mL) of NaHSO3, NH4OH (30percent, 2 mL) and water (15 mL). The solid was filtered, dried under reduced pressure and used without further purification. |
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