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1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone
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Name

1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone

 EINECS N/A
CAS No. 895152-66-6 Density 1.099 g/cm3
PSA 32.86000 LogP 4.03280
Solubility N/A Melting Point N/A
Formula C16H19NO Boiling Point 375.009 °C at 760 mmHg
Molecular Weight 241.333 Flash Point 188.03 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 895152-66-6 ((1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone) Hazard Symbols N/A
Synonyms

1H-indol-3-yl-(2,2,3,3-tetramethylcyclopropyl)methanone;

Article Data 5

1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone Synthetic route

120-72-9

indole

24303-61-5

2,2,3,3-tetramethylcyclopropanecarbonyl chloride

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: indole With zirconium(IV) chloride In dichloromethane at 0℃; for 0.0833333h; Inert atmosphere;
Stage #2: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In dichloromethane at 0℃; for 4h; Inert atmosphere;		85%
24303-61-5

2,2,3,3-tetramethylcyclopropanecarbonyl chloride

A

895157-31-0

1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole

B

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 20℃; for 0.25h;
Stage #2: With zinc(II) chloride In tetrahydrofuran; dichloromethane at 20℃; for 0.5h;
Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; dichloromethane at 20℃; for 6h;		A 27%
B 42%
120-72-9

indole

24303-61-5

2,2,3,3-tetramethylcyclopropanecarbonyl chloride

A

895157-31-0

1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole

B

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
With ethylmagnesium bromide; zinc(II) chloride
Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 20℃; for 0.25h;
Stage #2: With zinc(II) chloride In tetrahydrofuran; diethyl ether; dichloromethane for 0.5h;
Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; diethyl ether; dichloromethane at 20℃; for 6h; Further stages.;		A 6.1 g
B 9.7 g
Stage #1: indole With ethylmagnesium bromide In tetrahydrofuran; dichloromethane at 21℃;
Stage #2: With zinc(II) chloride In tetrahydrofuran; diethyl ether; dichloromethane for 0.5h;
Stage #3: 2,2,3,3-tetramethylcyclopropanecarbonyl chloride In tetrahydrofuran; diethyl ether; dichloromethane at 21℃; for 6h;		A 6.1 g
B 9.7 g
15641-58-4

2,2,3,3-tetramethylcyclopropane-1-carboxylic acid

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: thionyl chloride / 2 h / Reflux
2.1: ethylmagnesium bromide / tetrahydrofuran; dichloromethane / 21 °C
2.2: 0.5 h
2.3: 6 h / 21 °C
View Scheme
895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

106-94-5

propyl bromide

1199943-42-4

(1-propyl-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃;
Stage #2: propyl bromide In N,N-dimethyl-formamide; mineral oil at 0 - 45℃;		97%
895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

100-39-0

benzyl bromide

(1-benzyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃;
Stage #2: benzyl bromide In N,N-dimethyl-formamide; mineral oil at 0 - 45℃;		92%
895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

110-53-2

1-Bromopentane

1199943-44-6

((1-pentyl-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone)

Conditions
ConditionsYield
Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃;
Stage #2: 1-Bromopentane In N,N-dimethyl-formamide; mineral oil at 0 - 45℃;		91%
109-65-9

1-bromo-butane

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

1199943-43-5

(1-butyl-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃;
Stage #2: 1-bromo-butane In N,N-dimethyl-formamide; mineral oil at 0 - 45℃;		89%
895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

60277-03-4

N,N-diallyl-2-bromoacetamide

1H-indol-3-yl-(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 1.5h; Schlenk technique;85%
21746-87-2

5-bromo-1,2-epoxypentane

895152-66-6

(1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

(1-(3-(oxiran-2-yl)propyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone

Conditions
ConditionsYield
Stage #1: (1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone With potassium tert-butylate In tetrahydrofuran; N,N-dimethyl-formamide at 0℃; for 0.25h;
Stage #2: 5-bromo-1,2-epoxypentane In tetrahydrofuran; N,N-dimethyl-formamide at 20℃; for 16h;		75%

1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone Specification

The 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone, with the CAS registry number 895152-66-6, is also known as 1H-indol-3-yl-(2,2,3,3-tetramethylcyclopropyl)methanone. This chemical's molecular formula is C16H19NO and molecular weight is 241.33. What's more, its systematic name is 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone.

Physical properties of 1H-Indol-3-yl(2,2,3,3-tetramethylcyclopropyl)methanone are: (1)ACD/LogP: 4.283; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.28; (4)ACD/LogD (pH 7.4): 4.28; (5)ACD/BCF (pH 5.5): 1059.54; (6)ACD/BCF (pH 7.4): 1059.54; (7)ACD/KOC (pH 5.5): 5093.07; (8)ACD/KOC (pH 7.4): 5093.07; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.86 Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 74.399 cm3; (15)Molar Volume: 219.521 cm3; (16)Polarizability: 29.494×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.099 g/cm3; (19)Flash Point: 188.03 °C; (20)Enthalpy of Vaporization: 62.247 kJ/mol; (21)Boiling Point: 375.009 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(C(C1(C)C)C(=O)c2c[nH]c3c2cccc3)C
(2)Std. InChI: InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3
(3)Std. InChIKey: WYZQBEQQQKCTHM-UHFFFAOYSA-N

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