Basic information
- Name:
Neoechinulin A
- CAS No.:
51551-29-2
- Molecular Structure:
- Formula:
- C19H21N3O2
- Molecular Weight:
- 323.3889
- Synonyms:
- (3S,6Z)-3-Methyl-6-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}piperazine-2,5-dione;
- Density:
- 1.198 g/cm3
- Boiling Point:
- 655.727 °C at 760 mmHg
- Flash Point:
- 350.371 °C
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Specification
The Neoechinulin A, with the CAS registry number 51551-29-2, is also known as (3S,6Z)-3-Methyl-6-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}piperazine-2,5-dione. This chemical's molecular formula is C19H21N3O2 and molecular weight is 323.3889. What's more, its IUPAC name is (2R)-3-(4-Phenylphenyl)-2-[(2R)-2-(prop-2-enoxycarbonylamino)propanoyl]sulfanylpropanoic acid.
Physical properties about Neoechinulin A are: (1)ACD/LogP: 4.62; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 73.99 Å2; (7)Index of Refraction: 1.628; (8)Molar Refractivity: 95.776 cm3; (9)Molar Volume: 270.018 cm3; (10)Polarizability: 37.969×10-24cm3; (11)Surface Tension: 48.744 dyne/cm; (12)Density: 1.198 g/cm3; (13)Flash Point: 350.371 °C; (14)Enthalpy of Vaporization: 96.563 kJ/mol; (15)Boiling Point: 655.727 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C3\C(=C\c2c1ccccc1nc2C(\C=C)(C)C)NC(=O)[C@@H](N3)C
(2) InChI: InChI=1/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1
(3) InChIKey: MYRPIYZIAHOECW-SAIXKJTDBY