About 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane (PubChem CID 162156381) has the molecular formula C37H53Br3N4OSi2
and a molecular weight of 865.74 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane.
Molecular Properties
| Compound Name | 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane |
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| PubChem CID | 162156381 |
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| Molecular Formula | C37H53Br3N4OSi2 |
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| Molecular Weight | 865.74 g/mol |
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| Exact Mass | 862.13 |
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| IUPAC Name | 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)OCCCBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCC[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C19H27BrN2Si.C9H5BrN2.C9H21BrOSi/c1-19(2,3)23(5,6)12-8-7-11-22-14-17(20)16-13-15(21-4)9-10-18(16)22;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-9(2,3)12(4,5)11-8-6-7-10/h9-10,13-14H,7-8,11-12H2,1-3,5-6H3;2-5,12H;6-8H2,1-5H3 |
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| InChIKey | ZLWMYXRIGGXWGH-UHFFFAOYSA-N |
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| XLogP | 14.52 |
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| TPSA | 38.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 865.74 |
| LogP ≤ 5 | 14.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane (CID 162156381) is 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCC[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The InChIKey is ZLWMYXRIGGXWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2Si.C9H5BrN2.C9H21BrOSi/c1-19(2,3)23(5,6)12-8-7-11-22-14-17(20)16-13-15(21-4)9-10-18(16)22;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-9(2,3)12(4,5)11-8-6-7-10/h9-10,13-14H,7-8,11-12H2,1-3,5-6H3;2-5,12H;6-8H2,1-5H3.
What are the key properties of 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane has a molecular weight of 865.74 g/mol, XLogP of 14.52, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 162156381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).