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

C22H13F5N2O4 — CID 56950981

IUPAC1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C22H13F5N2O4/c23-12-3-5-16(24)11(8-12)10-29-17-6-4-13(33-22(25,26)27)9-15(17)18(19(29)21(31)32)14-2-1-7-28-20(14)30/h1-9H,10H2,(H,28,30)(H,31,32)
InChIKeySYRWWBFZEKJTDX-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.92
Rot. Bonds5

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

1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid (PubChem CID 56950981) has the molecular formula C22H13F5N2O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
PubChem CID56950981
Molecular FormulaC22H13F5N2O4
Molecular Weight464.35 g/mol
Exact Mass464.08
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc[nH]c2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cc(F)ccc1F
InChIInChI=1S/C22H13F5N2O4/c23-12-3-5-16(24)11(8-12)10-29-17-6-4-13(33-22(25,26)27)9-15(17)18(19(29)21(31)32)14-2-1-7-28-20(14)30/h1-9H,10H2,(H,28,30)(H,31,32)
InChIKeySYRWWBFZEKJTDX-UHFFFAOYSA-N
XLogP4.92
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid (CID 56950981) is 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid is O=C(O)c1c(-c2ccc[nH]c2=O)c2cc(OC(F)(F)F)ccc2n1Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
The InChIKey is SYRWWBFZEKJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N2O4/c23-12-3-5-16(24)11(8-12)10-29-17-6-4-13(33-22(25,26)27)9-15(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-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid has a molecular weight of 464.35 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethoxy)indole-2-carboxylic acid is sourced from PubChem (CID 56950981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).