C105H109Cl3N10O16 — CID 158801632
3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate (PubChem CID 158801632) has the molecular formula C105H109Cl3N10O16 and a molecular weight of 1873.44 g/mol. Its IUPAC name is 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate.
| Compound Name | 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate |
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| PubChem CID | 158801632 |
| Molecular Formula | C105H109Cl3N10O16 |
| Molecular Weight | 1873.44 g/mol |
| Exact Mass | 1870.71 |
| IUPAC Name | 3-[3-aminooxy-3-(4-methylphenyl)propyl]-5-methyl-N-(4-methylphenyl)-1H-indole-2-carboxamide;3-(3-aminooxy-3-phenylpropyl)-5-chloro-N-phenyl-1H-indole-2-carboxamide;3-(2-carboxyethyl)-5-chloro-1H-indole-2-carboxylic acid;3-(2-carboxyethyl)-5-methyl-1H-indole-2-carboxylic acid;ethyl 3-(5-chloro-2-methyl-1H-indol-3-yl)propanoate;ethyl 3-(2,5-dimethyl-1H-indol-3-yl)propanoate |
| SMILES | CCOC(=O)CCc1c(C)[nH]c2ccc(C)cc12.CCOC(=O)CCc1c(C)[nH]c2ccc(Cl)cc12.Cc1ccc(NC(=O)c2[nH]c3ccc(C)cc3c2CCC(ON)c2ccc(C)cc2)cc1.Cc1ccc2[nH]c(C(=O)O)c(CCC(=O)O)c2c1.NOC(CCc1c(C(=O)Nc2ccccc2)[nH]c2ccc(Cl)cc12)c1ccccc1.O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Cl)cc12 |
| InChI | InChI=1S/C27H29N3O2.C24H22ClN3O2.C15H19NO2.C14H16ClNO2.C13H13NO4.C12H10ClNO4/c1-17-4-9-20(10-5-17)25(32-28)15-13-22-23-16-19(3)8-14-24(23)30-26(22)27(31)29-21-11-6-18(2)7-12-21;25-17-11-13-21-20(15-17)19(12-14-22(30-26)16-7-3-1-4-8-16)23(28-21)24(29)27-18-9-5-2-6-10-18;1-4-18-15(17)8-6-12-11(3)16-14-7-5-10(2)9-13(12)14;1-3-18-14(17)7-5-11-9(2)16-13-6-4-10(15)8-12(11)13;1-7-2-4-10-9(6-7)8(3-5-11(15)16)12(14-10)13(17)18;13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h4-12,14,16,25,30H,13,15,28H2,1-3H3,(H,29,31);1-11,13,15,22,28H,12,14,26H2,(H,27,29);5,7,9,16H,4,6,8H2,1-3H3;4,6,8,16H,3,5,7H2,1-2H3;2,4,6,14H,3,5H2,1H3,(H,15,16)(H,17,18);1,3,5,14H,2,4H2,(H,15,16)(H,17,18) |
| InChIKey | ITOGIQVLBYCRPH-UHFFFAOYSA-N |
| XLogP | 23.18 |
| TPSA | 425.24 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 134 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1873.44 |
| LogP ≤ 5 | 23.18 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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