4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde

C11H9BrClNO — CID 57443554

IUPAC4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCCl)c2cccc(Br)c12
InChIInChI=1S/C11H9BrClNO/c12-9-2-1-3-10-11(9)8(7-15)6-14(10)5-4-13/h1-3,6-7H,4-5H2
InChIKeyREHWMQFWEDLEIN-UHFFFAOYSA-N
MW286.56 g/mol
LogP3.46
Rot. Bonds3

About 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde

4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde (PubChem CID 57443554) has the molecular formula C11H9BrClNO and a molecular weight of 286.56 g/mol. Its IUPAC name is 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde
PubChem CID57443554
Molecular FormulaC11H9BrClNO
Molecular Weight286.56 g/mol
Exact Mass284.96
IUPAC Name4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCCl)c2cccc(Br)c12
InChIInChI=1S/C11H9BrClNO/c12-9-2-1-3-10-11(9)8(7-15)6-14(10)5-4-13/h1-3,6-7H,4-5H2
InChIKeyREHWMQFWEDLEIN-UHFFFAOYSA-N
XLogP3.46
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde?
The IUPAC name of 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde (CID 57443554) is 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde?
The canonical SMILES for 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde is O=Cc1cn(CCCl)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde?
The InChIKey is REHWMQFWEDLEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO/c12-9-2-1-3-10-11(9)8(7-15)6-14(10)5-4-13/h1-3,6-7H,4-5H2.
What are the key properties of 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde?
4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde has a molecular weight of 286.56 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chloroethyl)indole-3-carbaldehyde is sourced from PubChem (CID 57443554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).