5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid

C21H11ClF3NO3S — CID 177381267

IUPAC5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)s1
InChIInChI=1S/C21H11ClF3NO3S/c22-14-6-3-5-13(21(23,24)25)18(14)19(27)12-10-26(15-7-2-1-4-11(12)15)17-9-8-16(30-17)20(28)29/h1-10H,(H,28,29)
InChIKeyZYJSMVUBCQLWCC-UHFFFAOYSA-N
MW449.84 g/mol
LogP6.29
Rot. Bonds4

About 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid

5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid (PubChem CID 177381267) has the molecular formula C21H11ClF3NO3S and a molecular weight of 449.84 g/mol. Its IUPAC name is 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid
PubChem CID177381267
Molecular FormulaC21H11ClF3NO3S
Molecular Weight449.84 g/mol
Exact Mass449.01
IUPAC Name5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)s1
InChIInChI=1S/C21H11ClF3NO3S/c22-14-6-3-5-13(21(23,24)25)18(14)19(27)12-10-26(15-7-2-1-4-11(12)15)17-9-8-16(30-17)20(28)29/h1-10H,(H,28,29)
InChIKeyZYJSMVUBCQLWCC-UHFFFAOYSA-N
XLogP6.29
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.84
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid (CID 177381267) is 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc32)s1.
What is the InChIKey of 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid?
The InChIKey is ZYJSMVUBCQLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NO3S/c22-14-6-3-5-13(21(23,24)25)18(14)19(27)12-10-26(15-7-2-1-4-11(12)15)17-9-8-16(30-17)20(28)29/h1-10H,(H,28,29).
What are the key properties of 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid?
5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid has a molecular weight of 449.84 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indol-1-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 177381267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).