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[ CAS No. 1082040-57-0 ] {[proInfo.proName]}

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Chemical Structure| 1082040-57-0
Chemical Structure| 1082040-57-0
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Product Details of [ 1082040-57-0 ]

CAS No. :1082040-57-0 MDL No. :MFCD11845461
Formula : C10H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DJXHUOUZHKUEKC-UHFFFAOYSA-N
M.W : 209.63 Pubchem ID :53399422
Synonyms :

Calculated chemistry of [ 1082040-57-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.59
TPSA : 42.09 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.53
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.94
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.175 mg/ml ; 0.000837 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.182 mg/ml ; 0.00087 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0218 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 1082040-57-0 ]

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

Application In Synthesis of [ 1082040-57-0 ]

* 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 [ 1082040-57-0 ]

[ 1082040-57-0 ] Synthesis Path-Downstream   1~26

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  • C20H16Br2ClN3O3S [ No CAS ]
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  • [ 107-18-6 ]
  • methyl 3-allyl-6-chloro-1H-indole-4-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
60% With tetrakis(triphenylphosphine) palladium(0); triethyl borane; In tetrahydrofuran; at 75℃; for 18h;Inert atmosphere; To a solution of <strong>[1082040-57-0]methyl 6-chloro-1H-indole-4-carboxylate</strong> (1000 mg, 4.77 mmol) in tetrahydrofuran (20 mL) was added allyl alcohol (0.324 mL, 4.77 mmol), and the mixture was degassed for 5 minutes by bubbling nitrogen. Triethylborane (1.431 mL, 1.431 mmol) and tetrakis(triphenylphosphine)palladium(0) (276 mg, 0.239 mmol) were added and the mixture was heated to 75 C and stirred at 75 C for 18 hours. The mixture was concentrated and the residue was purified using column chromatography (silica gel, 0 to 70% EtOAc in hexanes) to afford methyl 3-allyl-6-chloro-lH-indole-4-carboxylate (714 mg, 60%) as a white solid. LC-MS(ES) m/z = 250 [M+H]+.
  • 18
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  • methyl 3-allyl-6-chloro-1-isopropyl-1H-indole-4-carboxylate [ No CAS ]
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  • 3-allyl-6-chloro-1-isopropyl-1H-indole-4-carboxylic acid [ No CAS ]
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  • 3-allyl-N-((4-(but-3-en-1-yl)-2-methoxy-6-methylpyridin-3-yl)methyl)-6-chloro-1-isopropyl-1H-indole-4-carboxamide [ No CAS ]
  • 21
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  • (E)-2-chloro-4-isopropyl-14-methoxy-12-methyl-9,10,15,16-tetrahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indol-17(6H)-one [ No CAS ]
  • 22
  • [ 1082040-57-0 ]
  • (Z)-2-chloro-4-isopropyl-14-methoxy-12-methyl-9,10,15,16-tetrahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indol-17(6H)-one [ No CAS ]
  • 23
  • [ 1082040-57-0 ]
  • (E)-2-chloro-4-isopropyl-12-methyl-9,10,15,16-tetrahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indole-14,17(6H,13H)-dione [ No CAS ]
  • 24
  • [ 1082040-57-0 ]
  • (Z)-2-chloro-4-isopropyl-12-methyl-9,10,15,16-tetrahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indole-14,17(6H,13H)-dione [ No CAS ]
  • 25
  • [ 1082040-57-0 ]
  • 2-chloro-4-isopropyl-12-methyl-7,8,9,10,15,16-hexahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indole-14,17(6H,13H)-dione [ No CAS ]
  • 26
  • [ 1082040-57-0 ]
  • 2-chloro-4-isopropyl-14-methoxy-12-methyl-7,8,9,10,15,16-hexahydro-4H-pyrido[4',3':11,12][1]azacyclotridecino[5,4,3-cd]indol-17(6H)-one [ No CAS ]
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