4-bromo-1H-indole-3-carbaldehyde

C9H6BrNO — CID 2763178

IUPAC4-bromo-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
InChIKeyIPAFHZDRYAWZOB-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.74
Rot. Bonds1

About 4-bromo-1H-indole-3-carbaldehyde

4-bromo-1H-indole-3-carbaldehyde (PubChem CID 2763178) has the molecular formula C9H6BrNO and a molecular weight of 224.06 g/mol. Its IUPAC name is 4-bromo-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1H-indole-3-carbaldehyde
PubChem CID2763178
Molecular FormulaC9H6BrNO
Molecular Weight224.06 g/mol
Exact Mass222.96
IUPAC Name4-bromo-1H-indole-3-carbaldehyde
SMILESO=Cc1c[nH]c2cccc(Br)c12
InChIInChI=1S/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H
InChIKeyIPAFHZDRYAWZOB-UHFFFAOYSA-N
XLogP2.74
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-indole-3-carbaldehyde?
The IUPAC name of 4-bromo-1H-indole-3-carbaldehyde (CID 2763178) is 4-bromo-1H-indole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1H-indole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1H-indole-3-carbaldehyde is O=Cc1c[nH]c2cccc(Br)c12.
What is the InChIKey of 4-bromo-1H-indole-3-carbaldehyde?
The InChIKey is IPAFHZDRYAWZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO/c10-7-2-1-3-8-9(7)6(5-12)4-11-8/h1-5,11H.
What are the key properties of 4-bromo-1H-indole-3-carbaldehyde?
4-bromo-1H-indole-3-carbaldehyde has a molecular weight of 224.06 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-indole-3-carbaldehyde is sourced from PubChem (CID 2763178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).