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

C23H15F5N2O4 — CID 56950716

IUPAC1-[[4-(difluoromethoxy)phenyl]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(OC(F)F)cc1
InChIInChI=1S/C23H15F5N2O4/c24-22(25)34-14-6-3-12(4-7-14)11-30-17-8-5-13(23(26,27)28)10-16(17)18(19(30)21(32)33)15-2-1-9-29-20(15)31/h1-10,22H,11H2,(H,29,31)(H,32,33)
InChIKeyCABZGAGQDKTCGN-UHFFFAOYSA-N
MW478.37 g/mol
LogP5.36
Rot. Bonds6

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 56950716) has the molecular formula C23H15F5N2O4 and a molecular weight of 478.37 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID56950716
Molecular FormulaC23H15F5N2O4
Molecular Weight478.37 g/mol
Exact Mass478.10
IUPAC Name1-[[4-(difluoromethoxy)phenyl]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(OC(F)F)cc1
InChIInChI=1S/C23H15F5N2O4/c24-22(25)34-14-6-3-12(4-7-14)11-30-17-8-5-13(23(26,27)28)10-16(17)18(19(30)21(32)33)15-2-1-9-29-20(15)31/h1-10,22H,11H2,(H,29,31)(H,32,33)
InChIKeyCABZGAGQDKTCGN-UHFFFAOYSA-N
XLogP5.36
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 56950716) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]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(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is CABZGAGQDKTCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O4/c24-22(25)34-14-6-3-12(4-7-14)11-30-17-8-5-13(23(26,27)28)10-16(17)18(19(30)21(32)33)15-2-1-9-29-20(15)31/h1-10,22H,11H2,(H,29,31)(H,32,33).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 478.37 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 56950716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).