2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde

C17H13F2NO — CID 123407385

IUPAC2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
SMILESCCc1ccc(-c2[nH]c3cc(F)cc(F)c3c2C=O)cc1
InChIInChI=1S/C17H13F2NO/c1-2-10-3-5-11(6-4-10)17-13(9-21)16-14(19)7-12(18)8-15(16)20-17/h3-9,20H,2H2,1H3
InChIKeyLATLOEVDKXKZII-UHFFFAOYSA-N
MW285.29 g/mol
LogP4.49
Rot. Bonds3

About 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde

2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde (PubChem CID 123407385) has the molecular formula C17H13F2NO and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
PubChem CID123407385
Molecular FormulaC17H13F2NO
Molecular Weight285.29 g/mol
Exact Mass285.10
IUPAC Name2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde
SMILESCCc1ccc(-c2[nH]c3cc(F)cc(F)c3c2C=O)cc1
InChIInChI=1S/C17H13F2NO/c1-2-10-3-5-11(6-4-10)17-13(9-21)16-14(19)7-12(18)8-15(16)20-17/h3-9,20H,2H2,1H3
InChIKeyLATLOEVDKXKZII-UHFFFAOYSA-N
XLogP4.49
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 54.49
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 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde?
The IUPAC name of 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde (CID 123407385) is 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde is CCc1ccc(-c2[nH]c3cc(F)cc(F)c3c2C=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde?
The InChIKey is LATLOEVDKXKZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO/c1-2-10-3-5-11(6-4-10)17-13(9-21)16-14(19)7-12(18)8-15(16)20-17/h3-9,20H,2H2,1H3.
What are the key properties of 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde?
2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde has a molecular weight of 285.29 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4,6-difluoro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 123407385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).