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

C22H16F2N2O4 — CID 25226557

IUPAC1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C22H16F2N2O4/c1-30-14-5-7-18-16(10-14)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-12-9-13(23)4-6-17(12)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyLUHBSVNLEDEPEF-UHFFFAOYSA-N
MW410.38 g/mol
LogP4.03
Rot. Bonds5

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

1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25226557) has the molecular formula C22H16F2N2O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25226557
Molecular FormulaC22H16F2N2O4
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCOc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C22H16F2N2O4/c1-30-14-5-7-18-16(10-14)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-12-9-13(23)4-6-17(12)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29)
InChIKeyLUHBSVNLEDEPEF-UHFFFAOYSA-N
XLogP4.03
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 54.03
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]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25226557) is 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is COc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is LUHBSVNLEDEPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4/c1-30-14-5-7-18-16(10-14)19(15-3-2-8-25-21(15)27)20(22(28)29)26(18)11-12-9-13(23)4-6-17(12)24/h2-10H,11H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,5-difluorophenyl)methyl]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 410.38 g/mol, XLogP of 4.03, 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]-5-methoxy-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25226557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).