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

C23H17F3N2O3 — CID 56950853

IUPAC1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H17F3N2O3/c1-13-5-2-3-6-14(13)12-28-18-9-8-15(23(24,25)26)11-17(18)19(20(28)22(30)31)16-7-4-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyKPPVKVXIEYXWCY-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.07
Rot. Bonds4

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

1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56950853) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56950853
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H17F3N2O3/c1-13-5-2-3-6-14(13)12-28-18-9-8-15(23(24,25)26)11-17(18)19(20(28)22(30)31)16-7-4-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31)
InChIKeyKPPVKVXIEYXWCY-UHFFFAOYSA-N
XLogP5.07
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56950853) is 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1ccccc1Cn1c(C(=O)O)c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is KPPVKVXIEYXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-13-5-2-3-6-14(13)12-28-18-9-8-15(23(24,25)26)11-17(18)19(20(28)22(30)31)16-7-4-10-27-21(16)29/h2-11H,12H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56950853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).