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| CAS No.: | 252916-29-3 |
|---|---|
| Name: | 3-[2,4-dimethyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid |
| Molecular Structure: | |
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| Formula: | C18H18N2O3 |
| Molecular Weight: | 310.3471 |
| Synonyms: | 3-[2,4-Dimethyl-5-(2-oxo-1,2-dihydroindol-3-ylidenemethyl)-1H-pyrrol-3-yl]propionicacid;3-[2,4-Dimethyl-5-[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propionicacid;3-[4-(2-Carboxyethyl)-3,5-dimethylpyrrol-2-methylidenyl]-2-indolinone;5-[(1,2-Dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-propanoicacid;NSC 702827;SU 6668;TSU 68; |
| Density: | 1.328 g/cm3 |
| Melting Point: | 252-254 °C |
| Boiling Point: | 590.5 °C at 760 mmHg |
| Flash Point: | 310.9 °C |
| PSA: | 82.19000 |
| LogP: | 3.27940 |
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Specification
The 1H-Pyrrole-3-propanoicacid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- is an organic compound with the formula C18H18N2O3. The systematic name of this chemical is 3-{2,4-dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid. With the CAS registry number 252916-29-3, it is also named as 5-((1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-propanoic acid. The product's categories are Angiogenesis and Metastasis; API.
Physical properties about 1H-Pyrrole-3-propanoicacid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- are: (1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 1.67; (3)ACD/LogD (pH 7.4): -0.12; (4)ACD/BCF (pH 5.5): 7.02; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 82.42; (7)ACD/KOC (pH 7.4): 1.32; (8)#H bond acceptors: 5; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 51.54 Å2; (12)Index of Refraction: 1.674; (13)Molar Refractivity: 87.76 cm3; (14)Molar Volume: 233.6 cm3; (15)Polarizability: 34.79×10-24cm3; (16)Surface Tension: 64.5 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 310.9 °C; (19)Enthalpy of Vaporization: 92.65 kJ/mol; (20)Boiling Point: 590.5 °C at 760 mmHg; (21)Vapour Pressure: 8.68E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCc1c(c(nc1C)/C=C3/c2ccccc2NC3=O)C
(2)InChI: InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
(3)InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFBO
(4)Std. InChI: InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
(5)Std. InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N