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

C23H18F2N2O4 — CID 56950982

IUPAC1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N2O4/c1-2-31-15-6-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-10-14(24)5-7-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyNMPMGWNERYXWCH-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.42
Rot. Bonds6

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

1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950982) has the molecular formula C23H18F2N2O4 and a molecular weight of 424.40 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950982
Molecular FormulaC23H18F2N2O4
Molecular Weight424.40 g/mol
Exact Mass424.12
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C23H18F2N2O4/c1-2-31-15-6-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-10-14(24)5-7-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30)
InChIKeyNMPMGWNERYXWCH-UHFFFAOYSA-N
XLogP4.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950982) is 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is NMPMGWNERYXWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O4/c1-2-31-15-6-8-19-17(11-15)20(16-4-3-9-26-22(16)28)21(23(29)30)27(19)12-13-10-14(24)5-7-18(13)25/h3-11H,2,12H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 424.40 g/mol, XLogP of 4.42, 6 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]-5-ethoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).