C101H107Cl4F3N6O18 — CID 160930330
1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate (PubChem CID 160930330) has the molecular formula C101H107Cl4F3N6O18 and a molecular weight of 1891.80 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate.
| Compound Name | 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate |
|---|---|
| PubChem CID | 160930330 |
| Molecular Formula | C101H107Cl4F3N6O18 |
| Molecular Weight | 1891.80 g/mol |
| Exact Mass | 1888.63 |
| IUPAC Name | 1-benzyl-5-chloro-3-(3-ethoxy-3-oxopropyl)indole-2-carboxylic acid;3-(1-benzyl-5-chloro-2-methylindol-3-yl)propanoic acid;3-(2,5-dimethyl-1H-indol-3-yl)propanoic acid;ethyl 5-chloro-3-(3-ethoxy-3-oxopropyl)-1H-indole-2-carboxylate;ethyl 3-[5-chloro-2-methyl-4-(trifluoromethyl)-1H-indol-3-yl]propanoate;ethyl 3-(3-ethoxy-3-oxopropyl)-5-methyl-1H-indole-2-carboxylate |
| SMILES | CCOC(=O)CCc1c(C(=O)O)n(Cc2ccccc2)c2ccc(Cl)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C(=O)OCC)[nH]c2ccc(Cl)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)c(C(F)(F)F)c12.Cc1c(CCC(=O)O)c2cc(Cl)ccc2n1Cc1ccccc1.Cc1ccc2[nH]c(C)c(CCC(=O)O)c2c1 |
| InChI | InChI=1S/C21H20ClNO4.C19H18ClNO2.C17H21NO4.C16H18ClNO4.C15H15ClF3NO2.C13H15NO2/c1-2-27-19(24)11-9-16-17-12-15(22)8-10-18(17)23(20(16)21(25)26)13-14-6-4-3-5-7-14;1-13-16(8-10-19(22)23)17-11-15(20)7-9-18(17)21(13)12-14-5-3-2-4-6-14;1-4-21-15(19)9-7-12-13-10-11(3)6-8-14(13)18-16(12)17(20)22-5-2;1-3-21-14(19)8-6-11-12-9-10(17)5-7-13(12)18-15(11)16(20)22-4-2;1-3-22-12(21)7-4-9-8(2)20-11-6-5-10(16)14(13(9)11)15(17,18)19;1-8-3-5-12-11(7-8)10(9(2)14-12)4-6-13(15)16/h3-8,10,12H,2,9,11,13H2,1H3,(H,25,26);2-7,9,11H,8,10,12H2,1H3,(H,22,23);6,8,10,18H,4-5,7,9H2,1-3H3;5,7,9,18H,3-4,6,8H2,1-2H3;5-6,20H,3-4,7H2,1-2H3;3,5,7,14H,4,6H2,1-2H3,(H,15,16) |
| InChIKey | STEIHHWPWMVCGR-UHFFFAOYSA-N |
| XLogP | 23.29 |
| TPSA | 342.72 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1891.80 |
| LogP ≤ 5 | 23.29 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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