C162H194Br2ClN14NaO12 — CID 160662972
sodium;3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid;tert-butyl N-[(2S)-1-[[3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxamide);methane;methyl 3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylate;methyl 3,5-dibromo-1H-indole-2-carboxylate;hydroxide;hydrochloride (PubChem CID 160662972) has the molecular formula C162H194Br2ClN14NaO12 and a molecular weight of 2747.67 g/mol. Its IUPAC name is sodium;3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid;tert-butyl N-[(2S)-1-[[3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxamide);methane;methyl 3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylate;methyl 3,5-dibromo-1H-indole-2-carboxylate;hydroxide;hydrochloride.
| Compound Name | sodium;3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid;tert-butyl N-[(2S)-1-[[3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxamide);methane;methyl 3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylate;methyl 3,5-dibromo-1H-indole-2-carboxylate;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 160662972 |
| Molecular Formula | C162H194Br2ClN14NaO12 |
| Molecular Weight | 2747.67 g/mol |
| Exact Mass | 2743.30 |
| IUPAC Name | sodium;3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylic acid;tert-butyl N-[(2S)-1-[[3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carbonyl]amino]hexan-2-yl]carbamate;bis(N-[(2S)-2,5-diaminopentyl]-3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxamide);methane;methyl 3,5-bis(3,5-dimethylphenyl)-1H-indole-2-carboxylate;methyl 3,5-dibromo-1H-indole-2-carboxylate;hydroxide;hydrochloride |
| SMILES | C.C.C.C.C.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3cc(C)cc(C)c3)cc2c1-c1cc(C)cc(C)c1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3cc(C)cc(C)c3)cc2c1-c1cc(C)cc(C)c1.COC(=O)c1[nH]c2ccc(Br)cc2c1Br.Cc1cc(C)cc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(-c4cc(C)cc(C)c4)c3c2)c1.Cc1cc(C)cc(-c2ccc3[nH]c(C(=O)NC[C@@H](N)CCCN)c(-c4cc(C)cc(C)c4)c3c2)c1.Cc1cc(C)cc(-c2ccc3[nH]c(C(=O)O)c(-c4cc(C)cc(C)c4)c3c2)c1.Cl.[Na+].[OH-] |
| InChI | InChI=1S/C36H45N3O3.2C30H36N4O.C26H25NO2.C25H23NO2.C10H7Br2NO2.5CH4.ClH.Na.H2O/c1-9-10-11-29(38-35(41)42-36(6,7)8)21-37-34(40)33-32(28-18-24(4)15-25(5)19-28)30-20-26(12-13-31(30)39-33)27-16-22(2)14-23(3)17-27;2*1-18-10-19(2)13-23(12-18)22-7-8-27-26(16-22)28(24-14-20(3)11-21(4)15-24)29(34-27)30(35)33-17-25(32)6-5-9-31;1-15-8-16(2)11-20(10-15)19-6-7-23-22(14-19)24(25(27-23)26(28)29-5)21-12-17(3)9-18(4)13-21;1-14-7-15(2)10-19(9-14)18-5-6-22-21(13-18)23(24(26-22)25(27)28)20-11-16(3)8-17(4)12-20;1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9;;;;;;;;/h12-20,29,39H,9-11,21H2,1-8H3,(H,37,40)(H,38,41);2*7-8,10-16,25,34H,5-6,9,17,31-32H2,1-4H3,(H,33,35);6-14,27H,1-5H3;5-13,26H,1-4H3,(H,27,28);2-4,13H,1H3;5*1H4;1H;;1H2/q;;;;;;;;;;;;+1;/p-1/t29-;2*25-;;;;;;;;;;;/m000.........../s1 |
| InChIKey | IICMKZPGFPUAOT-GNLSOKLNSA-M |
| XLogP | 36.48 |
| TPSA | 444.35 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 192 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2747.67 |
| LogP ≤ 5 | 36.48 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 15 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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