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

C23H16F4N2O3 — CID 56950856

IUPAC1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1F
InChIInChI=1S/C23H16F4N2O3/c1-12-4-2-5-13(19(12)24)11-29-17-8-7-14(23(25,26)27)10-16(17)18(20(29)22(31)32)15-6-3-9-28-21(15)30/h2-10H,11H2,1H3,(H,28,30)(H,31,32)
InChIKeyNJGANMCTFDHUSO-UHFFFAOYSA-N
MW444.38 g/mol
LogP5.21
Rot. Bonds4

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

1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56950856) has the molecular formula C23H16F4N2O3 and a molecular weight of 444.38 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56950856
Molecular FormulaC23H16F4N2O3
Molecular Weight444.38 g/mol
Exact Mass444.11
IUPAC Name1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1F
InChIInChI=1S/C23H16F4N2O3/c1-12-4-2-5-13(19(12)24)11-29-17-8-7-14(23(25,26)27)10-16(17)18(20(29)22(31)32)15-6-3-9-28-21(15)30/h2-10H,11H2,1H3,(H,28,30)(H,31,32)
InChIKeyNJGANMCTFDHUSO-UHFFFAOYSA-N
XLogP5.21
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56950856) is 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cc1cccc(Cn2c(C(=O)O)c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc32)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is NJGANMCTFDHUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N2O3/c1-12-4-2-5-13(19(12)24)11-29-17-8-7-14(23(25,26)27)10-16(17)18(20(29)22(31)32)15-6-3-9-28-21(15)30/h2-10H,11H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 444.38 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methylphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56950856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).