[ CAS No. 13544-43-9 ] {[proInfo.proName]}

Name: 13544-43-9|6-(Trifluoromethyl)-1H-indole|98%
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SKU: A481059
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Quality Control of [ 13544-43-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 13544-43-9 ]

SDS Specification

Alternatived Products of [ 13544-43-9 ]

Product Details of [ 13544-43-9 ]

CAS No. :	13544-43-9	MDL No. :	MFCD00272316
Formula :	C₉H₆F₃N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPYBYPREOVLFED-UHFFFAOYSA-N
M.W :	185.15	Pubchem ID :	2777523
Synonyms :

Calculated chemistry of [ 13544-43-9 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.3
TPSA :	15.79 Å²

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) :	-4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	3.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0259 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0251 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0125 mg/ml ; 0.0000676 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.31

Safety of [ 13544-43-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13544-43-9 ]

* 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.

Upstream synthesis route of [ 13544-43-9 ]
Downstream synthetic route of [ 13544-43-9 ]

[ 13544-43-9 ] Synthesis Path-Upstream 1~21

1
[ 13544-06-4 ]
[ 13544-43-9 ]

Reference： [1] Organic Letters, 2016, vol. 18, # 21, p. 5508 - 5511
[2] Synlett, 2001, # 2, p. 222 - 225

2
[ 13544-06-4 ]
[ 13544-43-9 ]

Reference： [1] Patent: US2003/73849, 2003, A1,

3
[ 684250-11-1 ]
[ 13544-43-9 ]

Reference： [1] Synthesis, 2004, # 4, p. 610 - 618
[2] European Journal of Organic Chemistry, 2008, # 5, p. 783 - 787
[3] Advanced Synthesis and Catalysis, 2012, vol. 354, # 16, p. 3054 - 3064

4
[ 107452-70-0 ]
[ 13544-43-9 ]

Reference： [1] Tetrahedron Letters, 1986, vol. 27, # 15, p. 1653 - 1656

5
[ 336608-65-2 ]
[ 13544-43-9 ]

Reference： [1] Synlett, 2001, # 2, p. 222 - 225
[2] Patent: EP1859798, 2015, B1, . Location in patent: Paragraph 0192

6
[ 1436417-15-0 ]
[ 13544-43-9 ]

Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 16, p. 3054 - 3064

7
[ 454-79-5 ]
[ 13544-43-9 ]

Reference： [1] Synthesis, 2004, # 4, p. 610 - 618
[2] Synlett, 2001, # 2, p. 222 - 225
[3] Patent: EP1859798, 2015, B1,

8
[ 121-17-5 ]
[ 13544-43-9 ]

Reference： [1] Synthetic Communications, 2003, vol. 33, # 13, p. 2229 - 2233
[2] Synlett, 2001, # 2, p. 222 - 225

9
[ 467451-95-2 ]
[ 13544-43-9 ]

Reference： [1] Synthesis, 2004, # 4, p. 610 - 618

10
[ 13544-04-2 ]
[ 13544-43-9 ]

Reference： [1] Synlett, 2001, # 2, p. 222 - 225

11
[ 349-03-1 ]
[ 13544-43-9 ]

Reference： [1] Tetrahedron Letters, 1986, vol. 27, # 15, p. 1653 - 1656

12
[ 106851-20-1 ]
[ 13544-43-9 ]

Reference： [1] Tetrahedron Letters, 1986, vol. 27, # 15, p. 1653 - 1656

13
[ 106851-25-6 ]
[ 13544-43-9 ]

Reference： [1] Tetrahedron Letters, 1986, vol. 27, # 15, p. 1653 - 1656

14
[ 400-98-6 ]
[ 13544-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069
[2] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069
[3] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069

15
[ 85355-31-3 ]
[ 13544-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069
[2] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069

16
[ 85355-49-3 ]
[ 13544-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069

17
[ 85355-39-1 ]
[ 13544-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069

18
[ 336608-64-1 ]
[ 13544-43-9 ]

Reference： [1] Synlett, 2001, # 2, p. 222 - 225

19
[ 105202-02-6 ]
[ 13544-43-9 ]

Reference： [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 16, p. 3054 - 3064

20
[ 593-60-2 ]
[ 85355-31-3 ]
[ 13544-43-9 ]

Reference： [1] Journal of Organic Chemistry, 1983, vol. 48, # 12, p. 2066 - 2069

21
[ 13544-43-9 ]
[ 343-69-1 ]

Reference： [1] European Journal of Medicinal Chemistry, 2018, vol. 155, p. 516 - 530

[ 13544-43-9 ] Synthesis Path-Downstream 1~88

1
[ 593-60-2 ]
[ 85355-31-3 ]
[ 13544-43-9 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 2066 - 2069

2
[ 107452-70-0 ]
[ 13544-43-9 ]

Reference： [1]Tetrahedron Letters,1986,vol. 27,p. 1653 - 1656

3
[ 85355-49-3 ]
[ 13544-43-9 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 2066 - 2069

4
[ 85355-39-1 ]
[ 13544-43-9 ]

Reference： [1]Journal of Organic Chemistry,1983,vol. 48,p. 2066 - 2069

5
[ 13544-43-9 ]
[ 180160-72-9 ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337
[2]ACS Medicinal Chemistry Letters,2014,vol. 5,p. 820 - 825

6
[ 13544-43-9 ]
1-(2-ethoxy-ethyl)-3-piperidin-4-yl-6-trifluoromethyl-1H-indole [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

7
[ 13544-43-9 ]
4-(6-trifluoromethyl-1H-indol-3-yl)-piperidine-1-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

8
[ 13544-43-9 ]
4-[1-(2-ethoxy-ethyl)-6-trifluoromethyl-1H-indol-3-yl]-piperidine-1-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

9
[ 13544-43-9 ]
2-{2-[4-(6-trifluoromethyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

10
[ 13544-43-9 ]
2-(2-{4-[1-(2-ethoxy-ethyl)-6-trifluoromethyl-1H-indol-3-yl]-piperidin-1-yl}-ethoxy)-benzoic acid methyl ester [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

11
[ 13544-43-9 ]
2-(2-{4-[1-(2-ethoxy-ethyl)-6-trifluoromethyl-1H-indol-3-yl]-piperidin-1-yl}-ethoxy)-benzoic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337
[2]Journal of Medicinal Chemistry,2004,vol. 47,p. 6326 - 6337

12
[ 454-79-5 ]
[ 13544-43-9 ]

Reference： [1]Synthesis,2004,p. 610 - 618
[2]Synlett,2001,p. 222 - 225
[3]Patent: EP1859798,2015,B1
[4]Dalton Transactions,2019,vol. 48,p. 7928 - 7937

13
[ 467451-95-2 ]
[ 13544-43-9 ]

Reference： [1]Synthesis,2004,p. 610 - 618
[2]Dalton Transactions,2019,vol. 48,p. 7928 - 7937

14
[ 121-17-5 ]
[ 13544-43-9 ]

Reference： [1]Synthetic Communications,2003,vol. 33,p. 2229 - 2233
[2]Synlett,2001,p. 222 - 225

15
[ 13544-43-9 ]
[ 408354-62-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2261 - 2267

16
[ 13544-43-9 ]
[ 408354-61-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 2261 - 2267

17
[ 13544-43-9 ]
2-(6-trifluoromethyl-indol-1-yl)-ethanol [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2451 - 2454

18
[ 13544-43-9 ]
methanesulfonic acid 2-(6-trifluoromethyl-indol-1-yl)-ethyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2451 - 2454

19
[ 13544-43-9 ]
1-[2-(4-methyl-[1,4]diazepan-1-yl)-ethyl]-6-trifluoromethyl-1H-indole [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2451 - 2454

20
[ 13544-43-9 ]
2-[2-(6-trifluoromethyl-indol-1-yl)-ethyl]-decahydro-pyrido[1,2-a][1,4]diazepine [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2451 - 2454

21
[ 13544-43-9 ]
[ 336608-68-5 ]

Reference： [1]Synlett,2001,p. 222 - 225

22
[ 13544-43-9 ]
[ 336608-71-0 ]

Reference： [1]Synlett,2001,p. 222 - 225

23
[ 13544-43-9 ]
[ 336608-69-6 ]

Reference： [1]Synlett,2001,p. 222 - 225

24
[ 13544-43-9 ]
1-(tert-butyl-dimethyl-silanyl)-6-trifluoromethyl-1H-indole-3-carboxylic acid [ No CAS ]

Reference： [1]Synlett,2001,p. 222 - 225

25
[ 13544-43-9 ]
[ 336608-70-9 ]

Reference： [1]Synlett,2001,p. 222 - 225

26
[ 13544-43-9 ]
1-(3-p-tolyl-ureido)-6-trifluoromethyl-1H-indole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Synlett,2001,p. 222 - 225

27
[ 13544-43-9 ]
1-[3-(4-chloro-phenyl)-ureido]-6-trifluoromethyl-1H-indole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Synlett,2001,p. 222 - 225

28
[ 13544-43-9 ]
1-[3-(2-fluoro-phenyl)-ureido]-6-trifluoromethyl-1H-indole-3-carboxylic acid ethyl ester [ No CAS ]

Reference： [1]Synlett,2001,p. 222 - 225

29
[ 13544-43-9 ]
Ethyl 1-((((4-(methylthio)phenyl)amino)carbonyl)amino)-6-(trifluoromethyl)-1H-indole-3-carboxylate [ No CAS ]

Reference： [1]Synlett,2001,p. 222 - 225

30
[ 13544-04-2 ]
[ 13544-43-9 ]

Reference： [1]Synlett,2001,p. 222 - 225

31
[ 336608-64-1 ]
[ 13544-43-9 ]

Reference： [1]Synlett,2001,p. 222 - 225

32
[ 13544-43-9 ]
[ 181513-42-8 ]