C113H109BrN16O20 — CID 159235829
4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate (PubChem CID 159235829) has the molecular formula C113H109BrN16O20 and a molecular weight of 2091.11 g/mol. Its IUPAC name is 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate.
| Compound Name | 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate |
|---|---|
| PubChem CID | 159235829 |
| Molecular Formula | C113H109BrN16O20 |
| Molecular Weight | 2091.11 g/mol |
| Exact Mass | 2088.72 |
| IUPAC Name | 4-bromo-N-(3-cyano-1-ethyl-6-nitroindol-2-yl)benzamide;N-(3-cyano-1-ethyl-6-nitroindol-2-yl)-3-nitrobenzamide;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;(1-ethyl-5-methoxyindol-3-yl)-phenylmethanone;(1-ethyl-6-methoxyindol-3-yl)-phenylmethanone;1-(1-ethyl-6-methoxyindol-3-yl)propan-1-one;methyl 2-amino-1-ethyl-6-nitroindole-3-carboxylate |
| SMILES | CCC(=O)c1cn(CC)c2cc(OC)ccc12.CCn1c(N)c(C(=O)OC)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2ccc(Br)cc2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2ccc([N+](=O)[O-])cc21.CCn1cc(C(=O)C(C)C)c2ccc(OC)cc21.CCn1cc(C(=O)c2ccccc2)c2cc(OC)ccc21.CCn1cc(C(=O)c2ccccc2)c2ccc(OC)cc21 |
| InChI | InChI=1S/C18H13BrN4O3.C18H13N5O5.2C18H17NO2.C15H19NO2.C14H17NO2.C12H13N3O4/c1-2-22-16-9-13(23(25)26)7-8-14(16)15(10-20)17(22)21-18(24)11-3-5-12(19)6-4-11;1-2-21-16-9-13(23(27)28)6-7-14(16)15(10-19)17(21)20-18(24)11-4-3-5-12(8-11)22(25)26;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-11-14(21-2)9-10-17(15)19;1-3-19-12-16(18(20)13-7-5-4-6-8-13)15-10-9-14(21-2)11-17(15)19;1-5-16-9-13(15(17)10(2)3)12-7-6-11(18-4)8-14(12)16;1-4-14(16)12-9-15(5-2)13-8-10(17-3)6-7-11(12)13;1-3-14-9-6-7(15(17)18)4-5-8(9)10(11(14)13)12(16)19-2/h3-9H,2H2,1H3,(H,21,24);3-9H,2H2,1H3,(H,20,24);2*4-12H,3H2,1-2H3;6-10H,5H2,1-4H3;6-9H,4-5H2,1-3H3;4-6H,3,13H2,1-2H3 |
| InChIKey | ULLRMLFUYDCBDY-UHFFFAOYSA-N |
| XLogP | 24.57 |
| TPSA | 470.37 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2091.11 |
| LogP ≤ 5 | 24.57 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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