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[ CAS No. 23876-39-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23876-39-3
Chemical Structure| 23876-39-3
Chemical Structure| 23876-39-3
Structure of 23876-39-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23876-39-3 ]

CAS No. :23876-39-3 MDL No. :MFCD00178512
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OUDGAYDZZUTPPC-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :510119
Synonyms :

Calculated chemistry of [ 23876-39-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.28
TPSA : 34.25 Ų

Pharmacokinetics

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 1.93

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.474 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.818 mg/ml ; 0.00462 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0516 mg/ml ; 0.000291 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 23876-39-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23876-39-3 ]

* 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.

  • Downstream synthetic route of [ 23876-39-3 ]

[ 23876-39-3 ] Synthesis Path-Downstream   1~88

  • 1
  • [ 23876-39-3 ]
  • [ 20342-64-7 ]
  • 4,7-Dioxo-4,7-dihydro-indole-1-carboxylic acid ethyl ester [ No CAS ]
  • 2
  • [ 23876-39-3 ]
  • [ 92635-30-8 ]
  • 3
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  • [ 110-13-4 ]
  • [ 153616-09-2 ]
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  • [ 144900-08-3 ]
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  • [ 102-71-6 ]
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  • 7
  • [ 79-37-8 ]
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  • [ 103-49-1 ]
  • [ 96005-26-4 ]
  • 8
  • [ 143814-63-5 ]
  • [ 23876-39-3 ]
YieldReaction ConditionsOperation in experiment
63% With 10 wt% Pd(OH)2 on carbon; hydrogen; acetic acid; In tetrahydrofuran; at 50℃; under 7757.43 Torr; for 16h; 1,4-Dimethoxy-2-nitro-3 - [(E) -2-nitroethenyl] benzene (6.56 g)In tetrahydrofuran (100 mL)Palladium hydroxide / carbon (2 g)And acetic acid (4.2 mL)Hydrogen was added at 150 psi and stirred at 50 C. for 16 h.After cooling the reaction solution to room temperature,The solution obtained by filtration was washed with a 5% sodium bicarbonate aqueous solution.The organic layer was dried over sodium sulfate,The solvent was evaporated under reduced pressure to obtain a residue,Purification by silica gel column chromatography (hexane-ethyl acetate),4,7-Dimethoxy-1H-indole2.9 g (yield 63%) was obtained.
  • 10
  • [ 23876-39-3 ]
  • [ 33513-42-7 ]
  • [ 170489-17-5 ]
YieldReaction ConditionsOperation in experiment
89% With trichlorophosphate; at -20 - 0℃; for 1h; General procedure: A cold solution of dimethoxyindole in DMF (1.5 mL) was added to a mixture of DMF (3.0 eq) and POCl3 (1.5 eq) at -20 C (ice-salt bath).The reaction mixture was stirred at-20 C for an additional 1 h to yield dimethoxyindole-3-carboxaldehyde. An aqueous solution of HONH2·HCl (1.2 eq) and NaOAc (1.2 eq) in H2O (1 mL) was added to dimethoxyindole-3-carboxaldehyde in EtOH (3.0 mL) and the reaction mixture was stirred at rt. After 2 h, EtOH was removed, the residue was diluted with H2O and was extracted with EtOAc to yield dimethoxyindole-3-carboxaldehyde oxime. Acetic anhydride (2.2 eq) was addedto a solution of dimethoxyindole-3-carboxaldehyde oxime in pyridine(1.5 mL) and the reaction mixture was heated at 75 C for different times, as mentioned below for each nitrile. Pyridine was removed in a rotary evaporator after dilution with toluene to afford dimethoxyindole-3-carbonitrile, as shown below for each compound.
  • 11
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  • [ 106-93-4 ]
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  • [ 98-09-9 ]
  • [ 845619-20-7 ]
  • 16
  • [ 50-00-0 ]
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  • [ 124-40-3 ]
  • [ 92033-00-6 ]
  • 17
  • [ 23876-39-3 ]
  • [ 100-39-0 ]
  • 1-benzyl-4,7-dimethoxy-1H-indole [ No CAS ]
  • 18
  • [ 23876-39-3 ]
  • [ 931127-90-1 ]
  • 19
  • [ 23876-39-3 ]
  • 4-(4,7-dimethoxy-1-methyl-1<i>H</i>-indol-3-ylmethylene)-5-[1,2,3]thiadiazol-5-yl-2,4-dihydro-pyrazol-3-one [ No CAS ]
  • 20
  • [ 23876-39-3 ]
  • 4-(4,7-dimethoxy-1-methyl-1<i>H</i>-indol-3-ylmethylene)-5-(4-methyl-[1,2,3]thiadiazol-5-yl)-2,4-dihydro-pyrazol-3-one [ No CAS ]
  • 21
  • [ 23876-39-3 ]
  • 1-benzyl-1H-indole-4,7-dione [ No CAS ]
  • 22
  • [ 23876-39-3 ]
  • 2,3,5,9-tetrahydro-1,5,8,9-tetraaza-cyclopenta[<i>e</i>]acenaphthylen-6-one [ No CAS ]
  • 23
  • [ 23876-39-3 ]
  • 2,3,5,7-tetrahydro-1,5,7,8-tetraaza-cyclopenta[<i>e</i>]acenaphthylen-6-one [ No CAS ]
  • 24
  • [ 23876-39-3 ]
  • 7-methyl-2,3,5,7-tetrahydro-1,5,7,8-tetraaza-cyclopenta[<i>e</i>]acenaphthylen-6-one [ No CAS ]
  • 25
  • [ 23876-39-3 ]
  • 9-methyl-2,3,5,9-tetrahydro-1,5,8,9-tetraaza-cyclopenta[<i>e</i>]acenaphthylen-6-one [ No CAS ]
  • 26
  • [ 23876-39-3 ]
  • [ 892111-68-1 ]
  • 31
  • [ 23876-39-3 ]
  • 7-(3-hydroxy-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3,5,7-tetrahydro-6H-pyrazolo[3,4-h]pyrrolo[4,3,2-de]quinolin-6-one [ No CAS ]
  • 32
  • [ 23876-39-3 ]
  • 7-(3-hydroxy-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2,3,5,9-tetrahydro-6H-pyrazolo[4,3-h]pyrrolo[4,3,2-de]quinolin-6-one [ No CAS ]
  • 33
  • [ 23876-39-3 ]
  • tert-butyl (2-{7-[(4-methylphenyl)sulfonyl]-4,8-dioxo-1,4,7,8-tetrahydro-pyrrolo[3,2-f]indazol-5-yl}ethyl)carbamate [ No CAS ]
  • 34
  • [ 23876-39-3 ]
  • tert-butyl (2-{5-[(4-methylphenyl)sulfonyl]-4,8-dioxo-1,4,5,8-tetrahydro-pyrrolo[2,3-f]indazol-7-yl}ethyl)carbamate [ No CAS ]
  • 35
  • [ 23876-39-3 ]
  • di-tert-butyl (2-{4,7-dimethoxy-1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl}ethyl)imidodicarbonate [ No CAS ]
  • 43
  • [ 23876-39-3 ]
  • [ 892112-17-3 ]
  • 44
  • [ 23876-39-3 ]
  • (4,7-dimethoxy-1<i>H</i>-indol-3-ylmethyl)-trimethyl-ammonium; iodide [ No CAS ]
  • 45
  • [ 23876-39-3 ]
  • [ 15109-37-2 ]
  • 47
  • [ 23876-39-3 ]
  • 2-acetyl-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 48
  • [ 23876-39-3 ]
  • 2-benzoyl-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 49
  • [ 23876-39-3 ]
  • 2-(4-methoxy-benzoyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 50
  • [ 23876-39-3 ]
  • 2-(3-methoxy-benzoyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 51
  • [ 23876-39-3 ]
  • 1-benzenesulfonyl-2-deutero-4,7-dimethoxy-1H-indole [ No CAS ]
  • 52
  • [ 23876-39-3 ]
  • 2-(3-fluoro-benzoyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 53
  • [ 23876-39-3 ]
  • 2-(morpholine-4-carbonyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 54
  • [ 23876-39-3 ]
  • [ 845619-29-6 ]
  • 55
  • [ 23876-39-3 ]
  • [ 845619-21-8 ]
  • 56
  • [ 23876-39-3 ]
  • 2-(3,5-difluoro-benzoyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 57
  • [ 23876-39-3 ]
  • [ 845619-31-0 ]
  • 58
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  • [ 845619-23-0 ]
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  • [ 845619-34-3 ]
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  • [ 845619-33-2 ]
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  • [ 845619-32-1 ]
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  • [ 845619-22-9 ]
  • 67
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  • [ 845619-35-4 ]
  • 68
  • [ 23876-39-3 ]
  • 2-pentafluorobenzoyl-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 69
  • [ 23876-39-3 ]
  • [ 845619-27-4 ]
  • 70
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  • [ 845619-36-5 ]
  • 71
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  • [ 845619-28-5 ]
  • 74
  • [ 23876-39-3 ]
  • 1-(2-azido-ethyl)-1<i>H</i>-indole-4,7-dione [ No CAS ]
  • 75
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  • [ 643025-94-9 ]
  • 76
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  • [ 643025-97-2 ]
  • 77
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  • [ 643025-95-0 ]
  • 78
  • [ 23876-39-3 ]
  • [2-(5,9-dioxo-5,9-dihydro-1-thia-3,6-diaza-dicyclopenta[<i>b</i>,<i>g</i>]naphthalen-6-yl)-ethyl]-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 79
  • [ 23876-39-3 ]
  • 6-(2-tert-butylcarbamoylethyl)-5,9-dioxo-6,9-dihydro-5H-indolo[5,6-f][1,3]benzothiazole [ No CAS ]
  • 80
  • [ 146432-92-0 ]
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  • 81
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  • [ 20342-64-7 ]
  • 83
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  • [ 448264-64-0 ]
  • 84
  • [ 23876-39-3 ]
  • [ 538368-18-2 ]
  • 85
  • [ 23876-39-3 ]
  • 9H-7,9,12-triazabenzo[de]cyclopenta[a]anthracen-8-one [ No CAS ]
  • 86
  • [ 23876-39-3 ]
  • <i>N</i>-[2-(4,9-dioxo-4,9-dihydro-1<i>H</i>-pyrrolo[2,3-<i>g</i>]quinolin-8-yl)-phenyl]-2,2,2-trifluoro-acetamide [ No CAS ]
  • 87
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  • [ 538368-24-0 ]
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  • [ 538368-20-6 ]
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