C122H124Cl7F5N20O8 — CID 158051696
4-[7-chloro-3-(5-chloro-1H-pyrazol-4-yl)-1-ethylindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethyl-6-fluoroindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 158051696) has the molecular formula C122H124Cl7F5N20O8 and a molecular weight of 2341.63 g/mol. Its IUPAC name is 4-[7-chloro-3-(5-chloro-1H-pyrazol-4-yl)-1-ethylindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethyl-6-fluoroindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-methylbut-3-yn-2-ol.
| Compound Name | 4-[7-chloro-3-(5-chloro-1H-pyrazol-4-yl)-1-ethylindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethyl-6-fluoroindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-methylbut-3-yn-2-ol |
|---|---|
| PubChem CID | 158051696 |
| Molecular Formula | C122H124Cl7F5N20O8 |
| Molecular Weight | 2341.63 g/mol |
| Exact Mass | 2336.77 |
| IUPAC Name | 4-[7-chloro-3-(5-chloro-1H-pyrazol-4-yl)-1-ethylindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-1-ethyl-6-fluoroindol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(3-hydroxypropyl)indol-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(5-chloro-1H-pyrazol-4-yl)-6-fluoro-1-(1-methylpiperidin-4-yl)indol-5-yl]-2-methylbut-3-yn-2-ol |
| SMILES | CC(C)(O)C#Cc1cc2c(-c3cn[nH]c3Cl)cn(CCCO)c2cc1F.CC(O)(C#Cc1cc2c(-c3cn[nH]c3Cl)cn(CCCO)c2cc1F)C1CC1.CCn1cc(-c2cn[nH]c2Cl)c2cc(C#CC(C)(C)O)c(F)cc21.CCn1cc(-c2cn[nH]c2Cl)c2cc(C#CC(C)(C)O)cc(Cl)c21.CN1CCC(n2cc(-c3cn[nH]c3Cl)c3cc(C#CC(C)(C)O)c(F)cc32)CC1.CN1CCC(n2cc(-c3cn[nH]c3Cl)c3cc(C#CC(C)(O)C4CC4)c(F)cc32)CC1 |
| InChI | InChI=1S/C24H26ClFN4O.C22H24ClFN4O.C21H21ClFN3O2.C19H19ClFN3O2.C18H17Cl2N3O.C18H17ClFN3O/c1-24(31,16-3-4-16)8-5-15-11-18-20(19-13-27-28-23(19)25)14-30(22(18)12-21(15)26)17-6-9-29(2)10-7-17;1-22(2,29)7-4-14-10-16-18(17-12-25-26-21(17)23)13-28(20(16)11-19(14)24)15-5-8-27(3)9-6-15;1-21(28,14-3-4-14)6-5-13-9-15-17(16-11-24-25-20(16)22)12-26(7-2-8-27)19(15)10-18(13)23;1-19(2,26)5-4-12-8-13-15(14-10-22-23-18(14)20)11-24(6-3-7-25)17(13)9-16(12)21;1-4-23-10-14(13-9-21-22-17(13)20)12-7-11(5-6-18(2,3)24)8-15(19)16(12)23;1-4-23-10-14(13-9-21-22-17(13)19)12-7-11(5-6-18(2,3)24)15(20)8-16(12)23/h11-14,16-17,31H,3-4,6-7,9-10H2,1-2H3,(H,27,28);10-13,15,29H,5-6,8-9H2,1-3H3,(H,25,26);9-12,14,27-28H,2-4,7-8H2,1H3,(H,24,25);8-11,25-26H,3,6-7H2,1-2H3,(H,22,23);2*7-10,24H,4H2,1-3H3,(H,21,22) |
| InChIKey | FJOGCDQTIOQFOE-UHFFFAOYSA-N |
| XLogP | 24.31 |
| TPSA | 369.98 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2341.63 |
| LogP ≤ 5 | 24.31 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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