3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene

C26H21Br5N4 — CID 157193169

IUPAC3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene
SMILESBrC/C=C/CBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CBr
InChIInChI=1S/C13H10Br2N2.C9H5BrN2.C4H6Br2/c1-16-10-4-5-13-11(8-10)12(15)9-17(13)7-3-2-6-14;1-11-6-2-3-9-7(4-6)8(10)5-12-9;5-3-1-2-4-6/h2-5,8-9H,6-7H2;2-5,12H;1-2H,3-4H2/b3-2+;;2-1+
InChIKeyAPXYOCCOAGCKKY-YQKTYERDSA-N
MW789.00 g/mol
LogP10.72
Rot. Bonds5

About 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene

3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene (PubChem CID 157193169) has the molecular formula C26H21Br5N4 and a molecular weight of 789.00 g/mol. Its IUPAC name is 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene.

Molecular Properties

Compound Name3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene
PubChem CID157193169
Molecular FormulaC26H21Br5N4
Molecular Weight789.00 g/mol
Exact Mass783.77
IUPAC Name3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene
SMILESBrC/C=C/CBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CBr
InChIInChI=1S/C13H10Br2N2.C9H5BrN2.C4H6Br2/c1-16-10-4-5-13-11(8-10)12(15)9-17(13)7-3-2-6-14;1-11-6-2-3-9-7(4-6)8(10)5-12-9;5-3-1-2-4-6/h2-5,8-9H,6-7H2;2-5,12H;1-2H,3-4H2/b3-2+;;2-1+
InChIKeyAPXYOCCOAGCKKY-YQKTYERDSA-N
XLogP10.72
TPSA29.44 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.00
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene?
The IUPAC name of 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene (CID 157193169) is 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene.
What is the SMILES notation for 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene?
The canonical SMILES for 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene is BrC/C=C/CBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CBr.
What is the InChIKey of 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene?
The InChIKey is APXYOCCOAGCKKY-YQKTYERDSA-N. The full InChI is InChI=1S/C13H10Br2N2.C9H5BrN2.C4H6Br2/c1-16-10-4-5-13-11(8-10)12(15)9-17(13)7-3-2-6-14;1-11-6-2-3-9-7(4-6)8(10)5-12-9;5-3-1-2-4-6/h2-5,8-9H,6-7H2;2-5,12H;1-2H,3-4H2/b3-2+;;2-1+.
What are the key properties of 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene?
3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene has a molecular weight of 789.00 g/mol, XLogP of 10.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene is sourced from PubChem (CID 157193169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).