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132036-39-6

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Basic Information
CAS No.: 132036-39-6
Name: 5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-bezimidazole
Article Data: 2
Molecular Structure:
Molecular Structure of 132036-39-6 (5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-bezimidazole)
Formula: C17H17N3O
Molecular Weight: 279.341
Synonyms: Methanone,(1-methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-5-yl)- (9CI);
Density: 1.33 g/cm3
Boiling Point: 579.7 °C at 760 mmHg
Flash Point: 304.4 °C
PSA: 50.68000
LogP: 2.88920
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Specification

This chemical is called 5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-bezimidazole, and its systematic name is (1-Methyl-1H-indol-3-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone. With the molecular formula of C17H17N3O, its molecular weight is 279.34. The CAS registry number of this chemical is 132036-39-6.

Other characteristics of the 5-[(1-Methylindole-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-bezimidazole can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 7.56; (7)ACD/KOC (pH 5.5): 3.23; (8)ACD/KOC (pH 7.4): 113.67; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.82 Å2; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 81.42 cm3; (15)Molar Volume: 208.8 cm3; (16)Polarizability: 32.27×10-24cm3; (17)Surface Tension: 52.9 dyne/cm; (18)Density: 1.33 g/cm3; (19)Flash Point: 304.4 °C; (20)Enthalpy of Vaporization: 86.73 kJ/mol; (21)Boiling Point: 579.7 °C at 760 mmHg; (22)Vapour Pressure: 1.96E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(c2c1ccccc1n(c2)C)C4Cc3ncnc3CC4
2.InChI: InChI=1/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)
3.InChIKey: NTHPAPBPFQJABD-UHFFFAOYAI