2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid

C22H16F3NO2S — CID 155567504

IUPAC2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H16F3NO2S/c23-22(24,25)12-16(18-7-4-10-29-18)19-15-9-8-14(21(27)28)11-17(15)26-20(19)13-5-2-1-3-6-13/h1-11,16,26H,12H2,(H,27,28)
InChIKeyUZDWXEKREUGZER-UHFFFAOYSA-N
MW415.44 g/mol
LogP6.68
Rot. Bonds5

About 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid

2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid (PubChem CID 155567504) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid
PubChem CID155567504
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C22H16F3NO2S/c23-22(24,25)12-16(18-7-4-10-29-18)19-15-9-8-14(21(27)28)11-17(15)26-20(19)13-5-2-1-3-6-13/h1-11,16,26H,12H2,(H,27,28)
InChIKeyUZDWXEKREUGZER-UHFFFAOYSA-N
XLogP6.68
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid (CID 155567504) is 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C(CC(F)(F)F)c3cccs3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid?
The InChIKey is UZDWXEKREUGZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2S/c23-22(24,25)12-16(18-7-4-10-29-18)19-15-9-8-14(21(27)28)11-17(15)26-20(19)13-5-2-1-3-6-13/h1-11,16,26H,12H2,(H,27,28).
What are the key properties of 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid?
2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(3,3,3-trifluoro-1-thiophen-2-ylpropyl)-1H-indole-6-carboxylic acid is sourced from PubChem (CID 155567504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).