2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide

C24H21BrF3N3O2 — CID 21374126

About 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide

2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (PubChem CID 21374126) has the molecular formula C24H21BrF3N3O2 and a molecular weight of 520.35 g/mol. Its IUPAC name is 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• PubChem CID: 21374126
• Molecular Formula: C24H21BrF3N3O2
• Molecular Weight: 520.35 g/mol
• Exact Mass: 519.08
• IUPAC Name: 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
• SMILES: CCN(CC)C(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21
• InChI: InChI=1S/C24H21BrF3N3O2/c1-3-30(4-2)22(32)13-31-12-14(18-11-16(25)6-8-21(18)31)9-19-17-7-5-15(24(26,27)28)10-20(17)29-23(19)33/h5-12H,3-4,13H2,1-2H3,(H,29,33)/b19-9+
• InChIKey: DUWYVRNXJHWQKS-DJKKODMXSA-N
• XLogP: 5.78
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.35
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

The IUPAC name of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide (CID 21374126) is 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide.

What is the SMILES notation for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

The canonical SMILES for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21.

What is the InChIKey of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

The InChIKey is DUWYVRNXJHWQKS-DJKKODMXSA-N. The full InChI is InChI=1S/C24H21BrF3N3O2/c1-3-30(4-2)22(32)13-31-12-14(18-11-16(25)6-8-21(18)31)9-19-17-7-5-15(24(26,27)28)10-20(17)29-23(19)33/h5-12H,3-4,13H2,1-2H3,(H,29,33)/b19-9+.

What are the key properties of 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide?

2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide has a molecular weight of 520.35 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 21374126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).