1H-Indole-7-carboxylicacid, 3-formyl-, ethyl ester (927181-98-4)

This chemical is called 3-Formylindole-7-carboxylic acid ethyl ester, and its systematic name is Ethyl 3-formyl-1H-indole-7-carboxylate. With the molecular formula of C₁₂H₁₁NO₃, its molecular weight is 217.22 . The CAS registry number of this chemical is 927181-98-4.

Other characteristics of the 3-Formylindole-7-carboxylic acid ethyl ester can be summarised as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.34; (6)ACD/BCF (pH 7.4): 27.34; (7)ACD/KOC (pH 5.5): 371.59; (8)ACD/KOC (pH 7.4): 371.59; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.16 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 61.68 cm³; (15)Molar Volume: 167.9 cm³; (16)Polarizability: 24.45×10^-24cm³; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.293 g/cm³; (19)Flash Point: 202.4 °C; (20)Enthalpy of Vaporization: 66.35 kJ/mol; (21)Boiling Point: 411.1 °C at 760 mmHg; (22)Vapour Pressure: 5.72E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CCOC(=O)c2cccc1c2ncc1C=O
(2)InChI: InChI=1/C12H11NO3/c1-2-16-12(15)10-5-3-4-9-8(7-14)6-13-11(9)10/h3-7,13H,2H2,1H3
(3)InChIKey: XUTDEDCNVFAAEQ-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10-5-3-4-9-8(7-14)6-13-11(9)10/h3-7,13H,2H2,1H3
(5)Std. InChIKey: XUTDEDCNVFAAEQ-UHFFFAOYSA-N