3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole

C18H11BrN4 — CID 158691800

IUPAC3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H5BrN2.C9H6N2/c1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-2-3-9-7(6-8)4-5-11-9/h2-5,12H;2-6,11H
InChIKeyIGLCYDKNDYILSX-UHFFFAOYSA-N
MW363.22 g/mol
LogP6.20
Rot. Bonds

About 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole

3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole (PubChem CID 158691800) has the molecular formula C18H11BrN4 and a molecular weight of 363.22 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole
PubChem CID158691800
Molecular FormulaC18H11BrN4
Molecular Weight363.22 g/mol
Exact Mass362.02
IUPAC Name3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole
SMILES[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2[nH]ccc2c1
InChIInChI=1S/C9H5BrN2.C9H6N2/c1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-2-3-9-7(6-8)4-5-11-9/h2-5,12H;2-6,11H
InChIKeyIGLCYDKNDYILSX-UHFFFAOYSA-N
XLogP6.20
TPSA40.30 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.22
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole (CID 158691800) is 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole is [C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole?
The InChIKey is IGLCYDKNDYILSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2.C9H6N2/c1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-10-8-2-3-9-7(6-8)4-5-11-9/h2-5,12H;2-6,11H.
What are the key properties of 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole?
3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole has a molecular weight of 363.22 g/mol, XLogP of 6.20, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;5-isocyano-1H-indole is sourced from PubChem (CID 158691800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).