C200H220BBr6N33O20Si4 — CID 158313650
3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;bis(3,5-dibromo-4-methylpyridine);3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) (PubChem CID 158313650) has the molecular formula C200H220BBr6N33O20Si4 and a molecular weight of 4008.75 g/mol. Its IUPAC name is 3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;bis(3,5-dibromo-4-methylpyridine);3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate).
| Compound Name | 3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;bis(3,5-dibromo-4-methylpyridine);3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) |
|---|---|
| PubChem CID | 158313650 |
| Molecular Formula | C200H220BBr6N33O20Si4 |
| Molecular Weight | 4008.75 g/mol |
| Exact Mass | 4000.15 |
| IUPAC Name | 3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1H-indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;2-[[3-(1H-benzimidazol-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl-trimethylsilane;3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]propan-1-ol;(E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-en-1-ol;bis(3,5-dibromo-4-methylpyridine);3-ethoxy-3-oxopropanoic acid;ethyl (E)-3-[5-[3-(1H-benzimidazol-2-yl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-4-methyl-3-pyridinyl]prop-2-enoate;bis(ethyl (E)-3-(5-bromo-4-methyl-3-pyridinyl)prop-2-enoate) |
| SMILES | CC1(C)OB(c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3COCC[Si](C)(C)C)OC1(C)C.CCOC(=O)/C=C/c1cncc(-c2ccc3c(c2)c(-c2nc4ccccc4[nH]2)nn3COCC[Si](C)(C)C)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)/C=C/c1cncc(Br)c1C.CCOC(=O)CC(=O)O.Cc1c(/C=C/CO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.Cc1c(/C=C/CO)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2COCC[Si](C)(C)C.Cc1c(Br)cncc1Br.Cc1c(Br)cncc1Br.Cc1c(CCCO)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1.Cc1c(CCCO)cncc1-c1ccc2c(c1)c(-c1nc3ccccc3[nH]1)nn2COCC[Si](C)(C)C |
| InChI | InChI=1S/C31H35N5O3Si.C29H35N5O2Si.C29H33N5O2Si.C26H35BN4O3Si.C23H21N5O.C23H19N5O.2C11H12BrNO2.2C6H5Br2N.C5H8O4/c1-6-39-29(37)14-12-23-18-32-19-25(21(23)2)22-11-13-28-24(17-22)30(31-33-26-9-7-8-10-27(26)34-31)35-36(28)20-38-15-16-40(3,4)5;2*1-20-22(8-7-13-35)17-30-18-24(20)21-11-12-27-23(16-21)28(29-31-25-9-5-6-10-26(25)32-29)33-34(27)19-36-14-15-37(2,3)4;1-25(2)26(3,4)34-27(33-25)18-12-13-22-19(16-18)23(24-28-20-10-8-9-11-21(20)29-24)30-31(22)17-32-14-15-35(5,6)7;2*1-14-16(5-4-10-29)12-24-13-18(14)15-8-9-19-17(11-15)22(28-27-19)23-25-20-6-2-3-7-21(20)26-23;2*1-3-15-11(14)5-4-9-6-13-7-10(12)8(9)2;2*1-4-5(7)2-9-3-6(4)8;1-2-9-5(8)3-4(6)7/h7-14,17-19H,6,15-16,20H2,1-5H3,(H,33,34);5-6,9-12,16-18,35H,7-8,13-15,19H2,1-4H3,(H,31,32);5-12,16-18,35H,13-15,19H2,1-4H3,(H,31,32);8-13,16H,14-15,17H2,1-7H3,(H,28,29);2-3,6-9,11-13,29H,4-5,10H2,1H3,(H,25,26)(H,27,28);2-9,11-13,29H,10H2,1H3,(H,25,26)(H,27,28);2*4-7H,3H2,1-2H3;2*2-3H,1H3;2-3H2,1H3,(H,6,7)/b14-12+;;8-7+;;;3*5-4+;;; |
| InChIKey | GNZFMHXOONTPDE-RPSKNMOXSA-N |
| XLogP | 44.68 |
| TPSA | 695.53 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 264 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4008.75 |
| LogP ≤ 5 | 44.68 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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