1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone

C23H18F3NOS — CID 155524379

IUPAC1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18F3NOS/c1-14(28)16-9-10-17-19(12-16)27-22(15-6-3-2-4-7-15)21(17)18(13-23(24,25)26)20-8-5-11-29-20/h2-12,18,27H,13H2,1H3
InChIKeyUZFCNEJFWRYDPS-UHFFFAOYSA-N
MW413.46 g/mol
LogP7.18
Rot. Bonds5

About 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone

1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone (PubChem CID 155524379) has the molecular formula C23H18F3NOS and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone.

Molecular Properties

Compound Name1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone
PubChem CID155524379
Molecular FormulaC23H18F3NOS
Molecular Weight413.46 g/mol
Exact Mass413.11
IUPAC Name1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone
SMILESCC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C23H18F3NOS/c1-14(28)16-9-10-17-19(12-16)27-22(15-6-3-2-4-7-15)21(17)18(13-23(24,25)26)20-8-5-11-29-20/h2-12,18,27H,13H2,1H3
InChIKeyUZFCNEJFWRYDPS-UHFFFAOYSA-N
XLogP7.18
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.46
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone?
The IUPAC name of 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone (CID 155524379) is 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone.
What is the SMILES notation for 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone?
The canonical SMILES for 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone is CC(=O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone?
The InChIKey is UZFCNEJFWRYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NOS/c1-14(28)16-9-10-17-19(12-16)27-22(15-6-3-2-4-7-15)21(17)18(13-23(24,25)26)20-8-5-11-29-20/h2-12,18,27H,13H2,1H3.
What are the key properties of 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone?
1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone has a molecular weight of 413.46 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indol-6-yl]ethanone is sourced from PubChem (CID 155524379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).