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CAS No. : | 23690-49-5 | MDL No. : | MFCD09263862 |
Formula : | C10H8N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OXUQBDQMQTZQPK-UHFFFAOYSA-N |
M.W : | 156.18 | Pubchem ID : | 15290857 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.82 |
TPSA : | 39.58 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 1.7 |
Log Po/w (WLOGP) : | 2.23 |
Log Po/w (MLOGP) : | 1.18 |
Log Po/w (SILICOS-IT) : | 2.82 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.37 |
Solubility : | 0.669 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.15 |
Solubility : | 1.11 mg/ml ; 0.00714 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.76 |
Solubility : | 0.0271 mg/ml ; 0.000174 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.2 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
64% | Purification by flash chromatography of the crude product using silica gel (35 g) and elution with chloroform yielded the title compound (0.85 g, 64%) as a white crystalline solid. 1 H M (CDCl3) delta=3.80 (s, 2H), 6.44 (m, 1H), 6.98 (d, J=6 Hz, 1H), 7.10-7.16 (m, 1H), 7.26 (d, J=6 Hz, 1H), 7.48 (s, 1H), 8.34 (bs, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
PREPARATION 9 1-Phenylsulfonylindole-5-acetonitrile Procedure identical to Example 1. The reagents used include the compound of Preparation 8 (0.73 g, 4.7 mmol), sodium hydride (0.25 g, 5.1 mmol), phenylsulfonyl chloride (0.6 ml, 4.7 mmol), tetrahydrofuran (50 ml). Yield: 0.55 g (40%) of the title compound as a beige solid. 1 H NMR (CDCl3) delta=3.80 (s, 2H), 6.44 (d, J=2 Hz, 1H), 7.20 (dd, J1 =2 Hz, J2 =6 Hz, 1H), 7.38-7.44 (m, 4H), 7.58 (d, J=2 Hz, 1H), 7.84 (d, J=6 Hz, 2H), 7.96 (d, J=6 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; ethanol; hexane; ethyl acetate; | EXAMPLE 22 3-[[4-(2-Phenylethyl)amino]-1-cyclohexen-1-yl]-<strong>[23690-49-5]1H-indole-5-acetonitrile</strong> <strong>[23690-49-5]1H-indole-5-acetonitrile</strong>1 (0.25 g, 0.0016 mol), 4-[(2-phenylethyl)amino]cyclohexanone (0.522 g, 0.0024 mol) and pyrrolidine (0.5 mL) were dissolved in EtOH (80 mL) and refluxed for 24 h. A TLC (silica gel, 50% EtOAc in Hexane) showed that the reaction was not occurring, thus, the solvent volume was reduced in vacuo to a final volume of 5 mL. An additional equivalent of 4-[(2-phenylethyl)amino]cyclohexanone (0.0024 mol) and pyrrolidine (2 mL) was added. The reaction was heated at reflux for 4 h. The solvent was removed in vacuo. Silica gel chromatography (95:5:0.5 CH2 Cl2 -MeOHNH4 OH) of the residue yielded the product (0.275 g, 35%). The viscous yellow oil was dissolved in EtOAc and treated with fumaric acid in MeOH to afford the fumarate salt (0.132 g, 40%): mp 238-242 C. Anal. Calcd for C24 H25 N3.0.6 C 4 H4 O4: C 74.59; H 6.50; N 9.88. Found: C 74.66; H 6.61; N 9.80. |
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