3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane

C26H28Br2N4OSi — CID 159175171

IUPAC3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane
SMILES[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H23BrN2OSi.C9H5BrN2/c1-17(2,3)22(5,6)21-10-9-20-12-15(18)14-11-13(19-4)7-8-16(14)20;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10H2,1-3,5-6H3;2-5,12H
InChIKeyKMEMFAJHXBIPIF-UHFFFAOYSA-N
MW600.43 g/mol
LogP9.46
Rot. Bonds4

About 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane

3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane (PubChem CID 159175171) has the molecular formula C26H28Br2N4OSi and a molecular weight of 600.43 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane
PubChem CID159175171
Molecular FormulaC26H28Br2N4OSi
Molecular Weight600.43 g/mol
Exact Mass598.04
IUPAC Name3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane
SMILES[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H23BrN2OSi.C9H5BrN2/c1-17(2,3)22(5,6)21-10-9-20-12-15(18)14-11-13(19-4)7-8-16(14)20;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10H2,1-3,5-6H3;2-5,12H
InChIKeyKMEMFAJHXBIPIF-UHFFFAOYSA-N
XLogP9.46
TPSA38.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.43
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane (CID 159175171) is 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane is [C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane?
The InChIKey is KMEMFAJHXBIPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OSi.C9H5BrN2/c1-17(2,3)22(5,6)21-10-9-20-12-15(18)14-11-13(19-4)7-8-16(14)20;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10H2,1-3,5-6H3;2-5,12H.
What are the key properties of 3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane?
3-bromo-5-isocyano-1H-indole;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane has a molecular weight of 600.43 g/mol, XLogP of 9.46, 4 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;2-(3-bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 159175171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).