5-bromo-5-chloroindole

C8H5BrClN — CID 57022641

IUPAC5-bromo-5-chloroindole
SMILESClC1(Br)C=CC2=NC=CC2=C1
InChIInChI=1S/C8H5BrClN/c9-8(10)3-1-7-6(5-8)2-4-11-7/h1-5H
InChIKeyIASIVOJDKYXYBQ-UHFFFAOYSA-N
MW230.49 g/mol
LogP2.78
Rot. Bonds

About 5-bromo-5-chloroindole

5-bromo-5-chloroindole (PubChem CID 57022641) has the molecular formula C8H5BrClN and a molecular weight of 230.49 g/mol. Its IUPAC name is 5-bromo-5-chloroindole.

Molecular Properties

Compound Name5-bromo-5-chloroindole
PubChem CID57022641
Molecular FormulaC8H5BrClN
Molecular Weight230.49 g/mol
Exact Mass228.93
IUPAC Name5-bromo-5-chloroindole
SMILESClC1(Br)C=CC2=NC=CC2=C1
InChIInChI=1S/C8H5BrClN/c9-8(10)3-1-7-6(5-8)2-4-11-7/h1-5H
InChIKeyIASIVOJDKYXYBQ-UHFFFAOYSA-N
XLogP2.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-chloroindole?
The IUPAC name of 5-bromo-5-chloroindole (CID 57022641) is 5-bromo-5-chloroindole.
What is the SMILES notation for 5-bromo-5-chloroindole?
The canonical SMILES for 5-bromo-5-chloroindole is ClC1(Br)C=CC2=NC=CC2=C1.
What is the InChIKey of 5-bromo-5-chloroindole?
The InChIKey is IASIVOJDKYXYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClN/c9-8(10)3-1-7-6(5-8)2-4-11-7/h1-5H.
What are the key properties of 5-bromo-5-chloroindole?
5-bromo-5-chloroindole has a molecular weight of 230.49 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-chloroindole is sourced from PubChem (CID 57022641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).