1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C24H19F3N2O3 — CID 56950855

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c(C)c1
InChIInChI=1S/C24H19F3N2O3/c1-13-5-6-15(14(2)10-13)12-29-19-8-7-16(24(25,26)27)11-18(19)20(21(29)23(31)32)17-4-3-9-28-22(17)30/h3-11H,12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVEVNAVTWUSXZHG-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.38
Rot. Bonds4

About 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56950855) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56950855
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c(C)c1
InChIInChI=1S/C24H19F3N2O3/c1-13-5-6-15(14(2)10-13)12-29-19-8-7-16(24(25,26)27)11-18(19)20(21(29)23(31)32)17-4-3-9-28-22(17)30/h3-11H,12H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyVEVNAVTWUSXZHG-UHFFFAOYSA-N
XLogP5.38
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56950855) is 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is VEVNAVTWUSXZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c1-13-5-6-15(14(2)10-13)12-29-19-8-7-16(24(25,26)27)11-18(19)20(21(29)23(31)32)17-4-3-9-28-22(17)30/h3-11H,12H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 440.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56950855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).