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[ CAS No. 19005-93-7 ] {[proInfo.proName]}

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Chemical Structure| 19005-93-7
Chemical Structure| 19005-93-7
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Product Details of [ 19005-93-7 ]

CAS No. :19005-93-7 MDL No. :MFCD03001425
Formula : C9H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :SBNOTUDDIXOFSN-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :96389
Synonyms :
Chemical Name :1H-Indole-2-carbaldehyde

Calculated chemistry of [ 19005-93-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.69
TPSA : 32.86 ?2

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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.292 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (Ali) : -2.58
Solubility : 0.385 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.21
Solubility : 0.0897 mg/ml ; 0.000618 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 19005-93-7 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19005-93-7 ]

* 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 [ 19005-93-7 ]

[ 19005-93-7 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 19005-93-7 ]
  • [ 21109-25-1 ]
  • 2
  • [ 19005-93-7 ]
  • [ 36193-65-4 ]
  • 3
  • [ 110-89-4 ]
  • [ 19005-93-7 ]
  • [ 20876-36-2 ]
  • 3-(1H-indol-2-ylmethylene)-5-[(1H-indol-2-ylmethylene)-amino]-1,3-dihydro-indol-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
25% In ethanol; 3-(1H-indol-2-ylmethylene)-5-[(1H-indol-2-ylmethylene)-amino]-1,3-dihydro-indol-2-one A mixture of <strong>[20876-36-2]5-amino-2-oxindole</strong> (74 mg) (prepared as described in Compound IN-009), indole-2-carbaldehyde (87 mg) (prepared according to Synthetic Communications, 1983, 23, 3109) and piperidine (4 mg) in ethanol (2 mL) was heated in a sealed tube at 95° C. for 3 hours. The mixture was cooled to room temperature. The solid was collected by vacuum filtration, washed with cold ethanol and dried in vacuum oven for overnight. The crude solid was then chromatographed on a column of silica gel to give 50 mg (25percent yield) of 3-(1H-indol-2-ylmethylene)-5-[(1H-indol-2-ylmethylene)-amino]-1,3-dihydro-indol-2-one
  • 4
  • [ 107-10-8 ]
  • [ 19005-93-7 ]
  • [ 2769-64-4 ]
  • [ 13421-00-6 ]
  • [ 1427311-36-1 ]
  • 5
  • [ 19005-93-7 ]
  • [ 1836-05-1 ]
  • (2E)-1-(3-bromo-2-hydroxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
31% With piperidine; In ethanol; at 20℃; for 4h; General procedure: To a mixture of 1H-indole-2-carbaldehyde (290 mg, 2.0 mmol, 1.0 eq.) and 1-(5-bromo-2-hydroxyphenyl)ethanone (430 mg, 2.0 mmol, 1.0 eq.) in ethanol (10 mL) was added piperidine (1 mL). The mixture was refluxed during 16 hours and then diluted with ethyl acetate after cooling to room temperature. The organic layer was washed with a 1M aqueous hydrochloric acid solution and water, dried over Na2SO4and then evaporated under reduced pressure. The residue was purified by silica gel flash-column chromatography (eluent: heptane/EtOAc, 90/10 to 80/20) to afford, after trituration with diethyl ether,7aas a red solid (160 mg, 23 percent).
  • 6
  • [ 19005-93-7 ]
  • [ 926-06-7 ]
  • 1-(1-methylethyl)-1H-indole-2-carbaldehyde [ No CAS ]
YieldReaction ConditionsOperation in experiment
34% With caesium carbonate; In acetonitrile; at 20 - 95℃; for 17h; To a flask containing lH-indole-2-carbaldehyde (500 mg, 3.44 mmol, commercially available from, for example, Sigma- Aldrich) and cesium carbonate (2245 mg, 6.89 mmol) was added acetonitrile (50 mL) at rt. 1 -Methyl ethyl methanesulfonate (1.180 mL, 6.89 mmol) was then added dropwise. The reaction was allowed to stir at rt for 1 h and then heated to 95 °C and stirred for 16 h. The reaction mixture was concentrated in vacuo and the crude product partitioned between water (100 mL) and Et20 (100 mL). The layers were separated and the aqueous layer was further extracted with Et20 (2 x 50 mL). The organic phase was dried (Na2S04) and concentrated in vacuo to afford the crude product as a brown oil. The crude product was purified on silica (25 g) using a gradient of 0percent cyclohexane -> 25percent ethyl acetate/cyclohexane. The appropriate fractions were combined and evaporated under vacuum to give the product as a brown solid - 1-(1 -methyl ethyl)- lH-indole-2-carbaldehyde (219 mg, 1.170 mmol, 34.0percent yield). LCMS (Method B): Rt = 1.16 mins, MH+ = 188.1
  • 7
  • [ 19005-93-7 ]
  • [ 3171-46-8 ]
  • 2-(1H-indol-2-yl)-4,6-dimethyl-1H-benzo[d]imidazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% With triethylamine; In ethanol; for 12.0h;Reflux; General procedure: Compound 7 (1mmol) was taken in dissolved in ethanol in the presence of triethylamine, and appropriate diamine (1mmol). The mixture was refluxed with stirring for 12h and was monitored for completion using TLC. The reaction was generally completed in 12-15h. After the completion of the reaction, excess of ethanol was removed under reduced pressure. The product was extracted using ethyl acetate and organic layer was washed with distilled water. The combined organic layer was dried over anhydrous sodium sulfate, filtered, concentrated and purified by isocratic flash column chromatography (petroleum ether: ethyl acetate=9.5: 0.5, v/v) on silica gel (200-400) to afford pure N-benzylated indole-benzimidazole derivatives (8a-k) in 47-86% yields. The structures were confirmed by IR, NMR and HRMS.
  • 8
  • [ 19005-93-7 ]
  • [ 122394-38-1 ]
  • methyl (S)-3-(2-bromophenyl)-1-oxo-1H,3H-oxazolo[3,4-a]indole-3-carboxylate [ No CAS ]
  • methyl 3-(2-bromophenyl)-1-oxo-1H,3H-oxazolo[3,4-a]indole-3-carboxylate [ No CAS ]
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