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

C23H18F2N2O3 — CID 56950984

IUPAC1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N2O3/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-14-11-15(24)6-7-18(14)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVZCDJMAYFTFSP-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.58
Rot. Bonds5

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

1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950984) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950984
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N2O3/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-14-11-15(24)6-7-18(14)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVZCDJMAYFTFSP-UHFFFAOYSA-N
XLogP4.58
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950984) is 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is TVZCDJMAYFTFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-2-13-5-8-19-17(10-13)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-14-11-15(24)6-7-18(14)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).