2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide

C15H14BrF3N2O3 — CID 50895879

IUPAC2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C15H14BrF3N2O3/c1-24-5-4-20-13(22)8-21-7-11(14(23)15(17,18)19)10-6-9(16)2-3-12(10)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,22)
InChIKeyFWLOLMRKYBRWCU-UHFFFAOYSA-N
MW407.19 g/mol
LogP2.91
Rot. Bonds6

About 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide

2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 50895879) has the molecular formula C15H14BrF3N2O3 and a molecular weight of 407.19 g/mol. Its IUPAC name is 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID50895879
Molecular FormulaC15H14BrF3N2O3
Molecular Weight407.19 g/mol
Exact Mass406.01
IUPAC Name2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21
InChIInChI=1S/C15H14BrF3N2O3/c1-24-5-4-20-13(22)8-21-7-11(14(23)15(17,18)19)10-6-9(16)2-3-12(10)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,22)
InChIKeyFWLOLMRKYBRWCU-UHFFFAOYSA-N
XLogP2.91
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide (CID 50895879) is 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is FWLOLMRKYBRWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O3/c1-24-5-4-20-13(22)8-21-7-11(14(23)15(17,18)19)10-6-9(16)2-3-12(10)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,22).
What are the key properties of 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide?
2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 407.19 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(2,2,2-trifluoroacetyl)indol-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 50895879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).