3-Indoleacetamide

The 3-Indoleacetamide, with its CAS registry number 879-37-8, has the IUPAC name of 2-(1H-indol-3-yl)acetamide. This is irritant and may cause inflammation to the skin or other mucous membranes. Besides, its product categories are including Indoles and derivatives; Pyrroles & Indoles; Indole; Indoles; Simple Indoles; Pyrroles & Indoles; Building Blocks; Heterocyclic Building Blocks.

The physical properties of this chemical are as below: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.37; (4)ACD/LogD (pH 7.4): 0.37; (5)ACD/BCF (pH 5.5): 1.13; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 38.02; (8)ACD/KOC (pH 7.4): 38.02; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 25.24; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 51.64 cm³; (15)Molar Volume: 135.4 cm³; (16)Polarizability: 20.47×10^-24 cm³; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.285 g/cm³; (19)Flash Point: 237.8 °C; (20)Enthalpy of Vaporization: 73.21 kJ/mol; (21)Boiling Point: 469.7 °C at 760 mmHg; (22)Vapour Pressure: 5.4E-09 mmHg at 25°C; (23)Exact Mass: 174.079313; (24)MonoIsotopic Mass: 174.079313; (25)Topological Polar Surface Area: 58.9; (26)Heavy Atom Count: 13; (27)Complexity: 205.

Production method of this chemical: indol-3-yl-acetonitrile could react to produce 3-Indoleacetamide. This reaction happens in the presence of catalytic agent of nitrile hydratase from Rhodococcus rhodochrous J1 and it requires the reacion time of 24 hours and the reaction temperature of 25 ℃ in the condition of KH₂PO₄-K₂HPO₄ puffer pH=8.0.

Use of this chemical: 3-Indoleacetamide 879-37-8 could react with iodomethane to produce (1-methyl-indol-3-yl)-acetic acid amide. This reaction happens in the presence of reagent of NaH and solvent of dimethylformamide.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)N
(2)InChI: InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13)
(3)InChIKey: ZOAMBXDOGPRZLP-UHFFFAOYSA-N