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136247-72-8

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Basic Information
CAS No.: 136247-72-8
Name: 1'-Methyl-5-methoxyspiro[indoline-3,3'-pyrrolidine]-2-one
Molecular Structure:
Molecular Structure of 136247-72-8 (1'-Methyl-5-methoxyspiro[indoline-3,3'-pyrrolidine]-2-one)
Formula: C13H16N2O2
Molecular Weight: 232.2783
Synonyms: (3R)-5-Methoxy-1'-methylspiro[indole-3, 3'-pyrrolidin]-2(1H)-one;
Density: 1.258 g/cm3
Melting Point: 125-126 °C
Boiling Point: 421.86 °C at 760 mmHg
Flash Point: 208.934 °C
PSA: 45.06000
LogP: 1.24360
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Specification

The Horsfiline, with the CAS registry number of 136247-72-8, is also known as 1'-Methyl-5-methoxyspiro[indoline-3, 3'-pyrrolidine]-2-one. This chemical's molecular formula is C13H16N2O2 and molecular weight is 232.2783. What's more, its systematic name is called (3R)-5-Methoxy-1'-methylspiro[indole-3, 3'-pyrrolidin]-2(1H)-one. Horsfiline is an oxindole alkaloid found in the plant Horsfieldia superba, which is used in traditional herbal medicine. It has analgesic effects and has been the subject of significant research both to produce it synthetically by convenient routes, and to develop analogues and derivatives which may have improved analgesic effects.

Physical properties about Horsfiline are: (1)ACD/LogP: 0.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.57 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 64.464 cm3; (15)Molar Volume: 184.571 cm3; (16)Surface Tension: 52.958 dyne/cm; (17)Density: 1.258 g/cm3; (18)Flash Point: 208.934 °C; (19)Enthalpy of Vaporization: 67.594 kJ/mol; (20)Boiling Point: 421.86 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2Nc1c(cc(OC)cc1)[C@]23CN(C)CC3
(2) InChI: InChI=1/C13H16N2O2/c1-15-6-5-13(8-15)10-7-9(17-2)3-4-11(10)14-12(13)16/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)/t13-/m0/s1
(3) InChIKey: RVOLLKGLJIUGLG-ZDUSSCGKBT