5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid

C13H10F3NO3 — CID 84643469

IUPAC5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
SMILESCc1cc(C)c2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C13H10F3NO3/c1-5-3-6(2)9-7(4-5)8(10(17-9)12(19)20)11(18)13(14,15)16/h3-4,17H,1-2H3,(H,19,20)
InChIKeyXSJLHPQIWOKLQV-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.23
Rot. Bonds2

About 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid

5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid (PubChem CID 84643469) has the molecular formula C13H10F3NO3 and a molecular weight of 285.22 g/mol. Its IUPAC name is 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
PubChem CID84643469
Molecular FormulaC13H10F3NO3
Molecular Weight285.22 g/mol
Exact Mass285.06
IUPAC Name5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
SMILESCc1cc(C)c2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1
InChIInChI=1S/C13H10F3NO3/c1-5-3-6(2)9-7(4-5)8(10(17-9)12(19)20)11(18)13(14,15)16/h3-4,17H,1-2H3,(H,19,20)
InChIKeyXSJLHPQIWOKLQV-UHFFFAOYSA-N
XLogP3.23
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid (CID 84643469) is 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid is Cc1cc(C)c2[nH]c(C(=O)O)c(C(=O)C(F)(F)F)c2c1.
What is the InChIKey of 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
The InChIKey is XSJLHPQIWOKLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3/c1-5-3-6(2)9-7(4-5)8(10(17-9)12(19)20)11(18)13(14,15)16/h3-4,17H,1-2H3,(H,19,20).
What are the key properties of 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid?
5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84643469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).