3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid

C16H9ClF3NO2 — CID 68745600

IUPAC3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(C(F)(F)F)cc(-c3ccccc3)cc2c1Cl
InChIInChI=1S/C16H9ClF3NO2/c17-12-10-6-9(8-4-2-1-3-5-8)7-11(16(18,19)20)13(10)21-14(12)15(22)23/h1-7,21H,(H,22,23)
InChIKeyBIWPPWMQOJNXTK-UHFFFAOYSA-N
MW339.70 g/mol
LogP5.21
Rot. Bonds2

About 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid

3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid (PubChem CID 68745600) has the molecular formula C16H9ClF3NO2 and a molecular weight of 339.70 g/mol. Its IUPAC name is 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
PubChem CID68745600
Molecular FormulaC16H9ClF3NO2
Molecular Weight339.70 g/mol
Exact Mass339.03
IUPAC Name3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(C(F)(F)F)cc(-c3ccccc3)cc2c1Cl
InChIInChI=1S/C16H9ClF3NO2/c17-12-10-6-9(8-4-2-1-3-5-8)7-11(16(18,19)20)13(10)21-14(12)15(22)23/h1-7,21H,(H,22,23)
InChIKeyBIWPPWMQOJNXTK-UHFFFAOYSA-N
XLogP5.21
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.70
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid (CID 68745600) is 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(C(F)(F)F)cc(-c3ccccc3)cc2c1Cl.
What is the InChIKey of 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid?
The InChIKey is BIWPPWMQOJNXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3NO2/c17-12-10-6-9(8-4-2-1-3-5-8)7-11(16(18,19)20)13(10)21-14(12)15(22)23/h1-7,21H,(H,22,23).
What are the key properties of 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid?
3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid has a molecular weight of 339.70 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-phenyl-7-(trifluoromethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68745600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).