4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one

C18H9Cl3F3NO — CID 123695696

IUPAC4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H9Cl3F3NO/c19-13-6-11(7-14(20)17(13)21)12(18(22,23)24)8-16(26)10-1-2-15-9(5-10)3-4-25-15/h1-8,25H
InChIKeyFCXNSLWOBFKCPH-UHFFFAOYSA-N
MW418.63 g/mol
LogP6.96
Rot. Bonds3

About 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one

4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one (PubChem CID 123695696) has the molecular formula C18H9Cl3F3NO and a molecular weight of 418.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one
PubChem CID123695696
Molecular FormulaC18H9Cl3F3NO
Molecular Weight418.63 g/mol
Exact Mass416.97
IUPAC Name4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one
SMILESO=C(C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc2[nH]ccc2c1
InChIInChI=1S/C18H9Cl3F3NO/c19-13-6-11(7-14(20)17(13)21)12(18(22,23)24)8-16(26)10-1-2-15-9(5-10)3-4-25-15/h1-8,25H
InChIKeyFCXNSLWOBFKCPH-UHFFFAOYSA-N
XLogP6.96
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one (CID 123695696) is 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one is O=C(C=C(c1cc(Cl)c(Cl)c(Cl)c1)C(F)(F)F)c1ccc2[nH]ccc2c1.
What is the InChIKey of 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one?
The InChIKey is FCXNSLWOBFKCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3F3NO/c19-13-6-11(7-14(20)17(13)21)12(18(22,23)24)8-16(26)10-1-2-15-9(5-10)3-4-25-15/h1-8,25H.
What are the key properties of 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one?
4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one has a molecular weight of 418.63 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1H-indol-5-yl)-3-(3,4,5-trichlorophenyl)but-2-en-1-one is sourced from PubChem (CID 123695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).