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

C24H21BrF3N3O2 — CID 21374126

IUPAC2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21
InChIInChI=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+
InChIKeyDUWYVRNXJHWQKS-DJKKODMXSA-N
MW520.35 g/mol
LogP5.78
Rot. Bonds5

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 Name2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
PubChem CID21374126
Molecular FormulaC24H21BrF3N3O2
Molecular Weight520.35 g/mol
Exact Mass519.08
IUPAC Name2-[5-bromo-3-[(E)-[2-oxo-6-(trifluoromethyl)-1H-indol-3-ylidene]methyl]indol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1cc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)c2cc(Br)ccc21
InChIInChI=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+
InChIKeyDUWYVRNXJHWQKS-DJKKODMXSA-N
XLogP5.78
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).