C121H132B3BrClF6N14NaO15 — CID 158044112
sodium;tert-butyl N-[(2S)-1-[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide);5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylic acid;methyl 3-bromo-5-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydroxide;hydrochloride (PubChem CID 158044112) has the molecular formula C121H132B3BrClF6N14NaO15 and a molecular weight of 2307.24 g/mol. Its IUPAC name is sodium;tert-butyl N-[(2S)-1-[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide);5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylic acid;methyl 3-bromo-5-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydroxide;hydrochloride.
| Compound Name | sodium;tert-butyl N-[(2S)-1-[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide);5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylic acid;methyl 3-bromo-5-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 158044112 |
| Molecular Formula | C121H132B3BrClF6N14NaO15 |
| Molecular Weight | 2307.24 g/mol |
| Exact Mass | 2304.89 |
| IUPAC Name | sodium;tert-butyl N-[(2S)-1-[[5-(4-fluorophenyl)-3-methyl-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxamide);5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylic acid;methyl 3-bromo-5-(4-fluorophenyl)-1H-indole-2-carboxylate;methyl 5-(4-fluorophenyl)-3-methyl-1H-indole-2-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydroxide;hydrochloride |
| SMILES | CB1OB(C)OB(C)O1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1C)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1C.Cc1c(C(=O)NC[C@@H](N)CCCN)[nH]c2ccc(-c3ccc(F)cc3)cc12.Cc1c(C(=O)NC[C@@H](N)CCCN)[nH]c2ccc(-c3ccc(F)cc3)cc12.Cc1c(C(=O)O)[nH]c2ccc(-c3ccc(F)cc3)cc12.Cl.[Na+].[OH-] |
| InChI | InChI=1S/C27H34FN3O3.2C21H25FN4O.C17H14FNO2.C16H11BrFNO2.C16H12FNO2.C3H9B3O3.ClH.Na.H2O/c1-6-7-8-21(30-26(33)34-27(3,4)5)16-29-25(32)24-17(2)22-15-19(11-14-23(22)31-24)18-9-12-20(28)13-10-18;2*1-13-18-11-15(14-4-7-16(22)8-5-14)6-9-19(18)26-20(13)21(27)25-12-17(24)3-2-10-23;1-10-14-9-12(11-3-6-13(18)7-4-11)5-8-15(14)19-16(10)17(20)21-2;1-21-16(20)15-14(17)12-8-10(4-7-13(12)19-15)9-2-5-11(18)6-3-9;1-9-13-8-11(10-2-5-12(17)6-3-10)4-7-14(13)18-15(9)16(19)20;1-4-7-5(2)9-6(3)8-4;;;/h9-15,21,31H,6-8,16H2,1-5H3,(H,29,32)(H,30,33);2*4-9,11,17,26H,2-3,10,12,23-24H2,1H3,(H,25,27);3-9,19H,1-2H3;2-8,19H,1H3;2-8,18H,1H3,(H,19,20);1-3H3;1H;;1H2/q;;;;;;;;+1;/p-1/t21-;2*17-;;;;;;;/m000......./s1 |
| InChIKey | DURHRRCLTLRHNT-MGIZJSOBSA-M |
| XLogP | 22.48 |
| TPSA | 472.04 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2307.24 |
| LogP ≤ 5 | 22.48 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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