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CAS No. : | 23659-88-3 | MDL No. : | MFCD11845488 |
Formula : | C10H11NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YIUOAHBKKSGOOV-UHFFFAOYSA-N |
M.W : | 193.20 | Pubchem ID : | 11805577 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.72 |
TPSA : | 47.56 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) : | -6.97 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 0.71 |
Log Po/w (WLOGP) : | 0.63 |
Log Po/w (MLOGP) : | 0.56 |
Log Po/w (SILICOS-IT) : | 1.81 |
Consensus Log Po/w : | 1.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.67 |
Solubility : | 4.13 mg/ml ; 0.0214 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.29 |
Solubility : | 9.98 mg/ml ; 0.0517 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.137 mg/ml ; 0.000711 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
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 |
---|---|---|
60% | With trichlorophosphate; at 60.0℃; for 3.0h; | The bis-biindolyl compound 28 was synthesized according to the method for compound 24 using 2-indolyl dibenzofuran 1 (1.00 g, 2.51 mmol) and <strong>[23659-88-3]4,6-dimethoxyindolin-2-one</strong> (0.96 g, 5.02 mmol) in phosphoryl chloride (5 mL) to yield the title compound 28 (1.12 g, 60%) as a yellow powder, mp 200-202 C; IR (KBr): νmax 3394, 2958, 2917, 2848, 1624, 1599, 1582, 1509, 1452, 1368, 1309, 1247, 1197, 1146, 1123, 1023, 804, 744 cm-1; UV (MeOH): λmax 298 nm (ε 43,850 cm-1M-1), 244 (80,400); 1H NMR (300 MHz, DMSO-d6): δ 3.71 (6H, s, 2×OMe), 3.79 (6H, s, 2×OMe), 6.13 (2H, d, J=1.8 Hz, H5), 6.27 (2H, d, J=2.0 Hz, H7), 6.44 (2H, d, J=1.1 Hz, H3), 7.08 and 7.18 (4H, m, indole H), 7.47 (2H, d, J=7.9 Hz, indole H), 7.57 and 7.62 (4H, m, linker H), 7.74 (2H, d, J=8.7 Hz, linker H), 8.32 (2H, m, indole H), 10.80 (2H, s, indole NH), 11.71 (2H, s, indole NH); 13C NMR (DMSO-d6): δ 55.2, 55.5 (OMe), 87.5, 91.2, 98.1, 111.7, 112.4, 119.6, 120.1, 120.5, 122.4, 128.7 (aryl CH), 106.0, 113.9, 124.0, 128.4, 129.7, 135.2, 136.3, 138.0, 152.8, 155.7, 156.5 (aryl C); HRMS (ESI): [M]+, found 748.2682. C48H36N4O5 requires 748.2686. |
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