C82H90Br5Cl2F2K2N7O16 — CID 158465757
dipotassium;2-(3-acetyl-5-bromoindol-1-yl)acetic acid;2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-(5-bromo-1H-indol-3-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;hydride;oxido formate (PubChem CID 158465757) has the molecular formula C82H90Br5Cl2F2K2N7O16 and a molecular weight of 2016.27 g/mol. Its IUPAC name is dipotassium;2-(3-acetyl-5-bromoindol-1-yl)acetic acid;2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-(5-bromo-1H-indol-3-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;hydride;oxido formate.
| Compound Name | dipotassium;2-(3-acetyl-5-bromoindol-1-yl)acetic acid;2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-(5-bromo-1H-indol-3-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;hydride;oxido formate |
|---|---|
| PubChem CID | 158465757 |
| Molecular Formula | C82H90Br5Cl2F2K2N7O16 |
| Molecular Weight | 2016.27 g/mol |
| Exact Mass | 2009.10 |
| IUPAC Name | dipotassium;2-(3-acetyl-5-bromoindol-1-yl)acetic acid;2-(3-acetyl-5-bromoindol-1-yl)-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-propan-2-ylacetamide;1-(5-bromo-1H-indol-3-yl)ethanone;tert-butyl 2-(3-acetyl-5-bromoindol-1-yl)acetate;tert-butyl 2-bromoacetate;N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentanamide;hydride;oxido formate |
| SMILES | CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(C)(C)OC(=O)CBr.CC(C)CCC(=O)NCc1cccc(Cl)c1F.O=CO[O-].[H-].[K+].[K+] |
| InChI | InChI=1S/C24H24BrClFN3O3.C16H18BrNO3.C13H17ClFNO.C12H10BrNO3.C10H8BrNO.C6H11BrO2.CH2O3.2K.H/c1-14(2)30(12-22(32)28-10-16-5-4-6-20(26)24(16)27)23(33)13-29-11-19(15(3)31)18-9-17(25)7-8-21(18)29;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-9(2)6-7-12(17)16-8-10-4-3-5-11(14)13(10)15;1-7(15)10-5-14(6-12(16)17)11-3-2-8(13)4-9(10)11;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;1-6(2,3)9-5(8)4-7;2-1-4-3;;;/h4-9,11,14H,10,12-13H2,1-3H3,(H,28,32);5-8H,9H2,1-4H3;3-5,9H,6-8H2,1-2H3,(H,16,17);2-5H,6H2,1H3,(H,16,17);2-5,12H,1H3;4H2,1-3H3;1,3H;;;/q;;;;;;;2*+1;-1/p-1 |
| InChIKey | PPAFGLPZCVBXJN-UHFFFAOYSA-M |
| XLogP | 12.53 |
| TPSA | 316.63 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 116 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2016.27 |
| LogP ≤ 5 | 12.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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