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

C22H13F5N2O3 — CID 56675685

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H13F5N2O3/c23-13-5-3-11(16(24)9-13)10-29-17-6-4-12(22(25,26)27)8-15(17)18(19(29)21(31)32)14-2-1-7-28-20(14)30/h1-9H,10H2,(H,28,30)(H,31,32)
InChIKeySLVJPWXSVAXIPE-UHFFFAOYSA-N
MW448.35 g/mol
LogP5.04
Rot. Bonds4

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

1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56675685) has the molecular formula C22H13F5N2O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56675685
Molecular FormulaC22H13F5N2O3
Molecular Weight448.35 g/mol
Exact Mass448.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C22H13F5N2O3/c23-13-5-3-11(16(24)9-13)10-29-17-6-4-12(22(25,26)27)8-15(17)18(19(29)21(31)32)14-2-1-7-28-20(14)30/h1-9H,10H2,(H,28,30)(H,31,32)
InChIKeySLVJPWXSVAXIPE-UHFFFAOYSA-N
XLogP5.04
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.35
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56675685) is 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is SLVJPWXSVAXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O3/c23-13-5-3-11(16(24)9-13)10-29-17-6-4-12(22(25,26)27)8-15(17)18(19(29)21(31)32)14-2-1-7-28-20(14)30/h1-9H,10H2,(H,28,30)(H,31,32).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 448.35 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56675685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).