The 1H-Indole-3-acetamide,N,N-dimethyl-α-oxo-, with the CAS registry number 29095-44-1 and EINECS registry number 249-429-7, has the systematic name and IUPAC name of 2-(1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide. And the molecular formula of the chemical is C12H12N2O2.
The characteristics of 1H-Indole-3-acetamide,N,N-dimethyl-α-oxo- are as followings: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.02; (8)ACD/KOC (pH 7.4): 46.02; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.31 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 61.57 cm3; (15)Molar Volume: 170.7 cm3; (16)Polarizability: 24.4×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.266 g/cm3; (19)Flash Point: 195.5 °C; (20)Enthalpy of Vaporization: 65.03 kJ/mol; (21)Boiling Point: 399.6 °C at 760 mmHg; (22)Vapour Pressure: 1.35E-06 mmHg at 25°C.
Preparation of 1H-Indole-3-acetamide,N,N-dimethyl-a-oxo-: This chemical can be prepared by indole, dimethylamine, and oxalyl dichloride. And the yield is about 87%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(N(C)C)C(=O)c2c1ccccc1nc2
(2)InChI: InChI=1/C12H12N2O2/c1-14(2)12(16)11(15)9-7-13-10-6-4-3-5-8(9)10/h3-7,13H,1-2H3
(3)InChIKey: FIUGYEVWNQNDDO-UHFFFAOYAF
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Fortschritte der Arzneimittelforschung. Progress in Drug Research. Vol. 6, Pg. 75, 1963. |
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