C276H267F15N38O27S3 — CID 158902083
1-butyl-3-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]urea;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclobutanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclopropanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-methylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-phenylacetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-3-phenylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]propanamide;1-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-propylurea;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propyl-6-(trifluoromethoxy)indole-3-carbonitrile (PubChem CID 158902083) has the molecular formula C276H267F15N38O27S3 and a molecular weight of 4929.58 g/mol. Its IUPAC name is 1-butyl-3-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]urea;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclobutanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclopropanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-methylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-phenylacetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-3-phenylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]propanamide;1-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-propylurea;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propyl-6-(trifluoromethoxy)indole-3-carbonitrile.
| Compound Name | 1-butyl-3-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]urea;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclobutanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclopropanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-methylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-phenylacetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-3-phenylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]propanamide;1-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-propylurea;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propyl-6-(trifluoromethoxy)indole-3-carbonitrile |
|---|---|
| PubChem CID | 158902083 |
| Molecular Formula | C276H267F15N38O27S3 |
| Molecular Weight | 4929.58 g/mol |
| Exact Mass | 4925.96 |
| IUPAC Name | 1-butyl-3-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]urea;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]acetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclobutanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]cyclopropanecarboxamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-methylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-2-phenylacetamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]-3-phenylpropanamide;N-[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]propanamide;1-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-propylurea;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-methyl-6-(trifluoromethoxy)indole-3-carbonitrile;2-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-propyl-6-(trifluoromethoxy)indole-3-carbonitrile |
| SMILES | CCCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1.CCCNC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2CC)cc1.CCCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)C(C)C)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)C4CC4)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)C4CCC4)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)CC)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)Cc4ccccc4)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(C)=O)cc3)n(CC)c2c1.CCn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21.Cn1c(-c2ccc(N3CCCS3(=O)=O)cc2)c(C#N)c2ccc(OC(F)(F)F)cc21 |
| InChI | InChI=1S/C28H27N3O2.C27H25N3O2.C24H25N3O2.C23H23F3N4O2.C23H23N3O2.C23H25N3O2.C22H21F3N4O2.C22H20F3N3O3S.C22H23N3O2.C21H18F3N3O3S.C21H21N3O2.C20H16F3N3O3S/c1-3-31-26-18-23(33-4-2)15-16-24(26)25(19-29)28(31)21-11-13-22(14-12-21)30-27(32)17-10-20-8-6-5-7-9-20;1-3-30-25-17-22(32-4-2)14-15-23(25)24(18-28)27(30)20-10-12-21(13-11-20)29-26(31)16-19-8-6-5-7-9-19;1-3-27-22-14-19(29-4-2)12-13-20(22)21(15-25)23(27)16-8-10-18(11-9-16)26-24(28)17-6-5-7-17;1-3-5-12-28-22(31)29-16-8-6-15(7-9-16)21-19(14-27)18-11-10-17(32-23(24,25)26)13-20(18)30(21)4-2;1-3-26-21-13-18(28-4-2)11-12-19(21)20(14-24)22(26)15-7-9-17(10-8-15)25-23(27)16-5-6-16;1-5-26-21-13-18(28-6-2)11-12-19(21)20(14-24)22(26)16-7-9-17(10-8-16)25-23(27)15(3)4;1-3-11-27-21(30)28-15-7-5-14(6-8-15)20-18(13-26)17-10-9-16(31-22(23,24)25)12-19(17)29(20)4-2;1-2-10-27-20-13-17(31-22(23,24)25)8-9-18(20)19(14-26)21(27)15-4-6-16(7-5-15)28-11-3-12-32(28,29)30;1-4-21(26)24-16-9-7-15(8-10-16)22-19(14-23)18-12-11-17(27-6-3)13-20(18)25(22)5-2;1-2-26-19-12-16(30-21(22,23)24)8-9-17(19)18(13-25)20(26)14-4-6-15(7-5-14)27-10-3-11-31(27,28)29;1-4-24-20-12-17(26-5-2)10-11-18(20)19(13-22)21(24)15-6-8-16(9-7-15)23-14(3)25;1-25-18-11-15(29-20(21,22)23)7-8-16(18)17(12-24)19(25)13-3-5-14(6-4-13)26-9-2-10-30(26,27)28/h5-9,11-16,18H,3-4,10,17H2,1-2H3,(H,30,32);5-15,17H,3-4,16H2,1-2H3,(H,29,31);8-14,17H,3-7H2,1-2H3,(H,26,28);6-11,13H,3-5,12H2,1-2H3,(H2,28,29,31);7-13,16H,3-6H2,1-2H3,(H,25,27);7-13,15H,5-6H2,1-4H3,(H,25,27);5-10,12H,3-4,11H2,1-2H3,(H2,27,28,30);4-9,13H,2-3,10-12H2,1H3;7-13H,4-6H2,1-3H3,(H,24,26);4-9,12H,2-3,10-11H2,1H3;6-12H,4-5H2,1-3H3,(H,23,25);3-8,11H,2,9-10H2,1H3 |
| InChIKey | JFONUZOSIMSSMY-UHFFFAOYSA-N |
| XLogP | 62.40 |
| TPSA | 853.50 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 359 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4929.58 |
| LogP ≤ 5 | 62.40 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 51 |