2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde

C12H11ClFNO2 — CID 82268802

IUPAC2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
SMILESCOCCn1c(Cl)c(C=O)c2cc(F)ccc21
InChIInChI=1S/C12H11ClFNO2/c1-17-5-4-15-11-3-2-8(14)6-9(11)10(7-16)12(15)13/h2-3,6-7H,4-5H2,1H3
InChIKeyHEHJEEBBUMTOHW-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.89
Rot. Bonds4

About 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde

2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde (PubChem CID 82268802) has the molecular formula C12H11ClFNO2 and a molecular weight of 255.68 g/mol. Its IUPAC name is 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
PubChem CID82268802
Molecular FormulaC12H11ClFNO2
Molecular Weight255.68 g/mol
Exact Mass255.05
IUPAC Name2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde
SMILESCOCCn1c(Cl)c(C=O)c2cc(F)ccc21
InChIInChI=1S/C12H11ClFNO2/c1-17-5-4-15-11-3-2-8(14)6-9(11)10(7-16)12(15)13/h2-3,6-7H,4-5H2,1H3
InChIKeyHEHJEEBBUMTOHW-UHFFFAOYSA-N
XLogP2.89
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.89
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 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The IUPAC name of 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde (CID 82268802) is 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The canonical SMILES for 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde is COCCn1c(Cl)c(C=O)c2cc(F)ccc21.
What is the InChIKey of 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde?
The InChIKey is HEHJEEBBUMTOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO2/c1-17-5-4-15-11-3-2-8(14)6-9(11)10(7-16)12(15)13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde?
2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde has a molecular weight of 255.68 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-1-(2-methoxyethyl)indole-3-carbaldehyde is sourced from PubChem (CID 82268802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).