5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde

C17H14BrNO2 — CID 951743

IUPAC5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCOc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO2/c18-14-6-7-17-16(10-14)13(12-20)11-19(17)8-9-21-15-4-2-1-3-5-15/h1-7,10-12H,8-9H2
InChIKeyJXMWOAQNYRBYDV-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.30
Rot. Bonds5

About 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde

5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde (PubChem CID 951743) has the molecular formula C17H14BrNO2 and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
PubChem CID951743
Molecular FormulaC17H14BrNO2
Molecular Weight344.21 g/mol
Exact Mass343.02
IUPAC Name5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde
SMILESO=Cc1cn(CCOc2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C17H14BrNO2/c18-14-6-7-17-16(10-14)13(12-20)11-19(17)8-9-21-15-4-2-1-3-5-15/h1-7,10-12H,8-9H2
InChIKeyJXMWOAQNYRBYDV-UHFFFAOYSA-N
XLogP4.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde?
The IUPAC name of 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde (CID 951743) is 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde.
What is the SMILES notation for 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde?
The canonical SMILES for 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde is O=Cc1cn(CCOc2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde?
The InChIKey is JXMWOAQNYRBYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO2/c18-14-6-7-17-16(10-14)13(12-20)11-19(17)8-9-21-15-4-2-1-3-5-15/h1-7,10-12H,8-9H2.
What are the key properties of 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde?
5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde has a molecular weight of 344.21 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-phenoxyethyl)indole-3-carbaldehyde is sourced from PubChem (CID 951743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).