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

C25H22F2N2O3 — CID 56951108

IUPAC5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C25H22F2N2O3/c1-25(2,3)15-6-9-20-18(12-15)21(17-5-4-10-28-23(17)30)22(24(31)32)29(20)13-14-11-16(26)7-8-19(14)27/h4-12H,13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyAIJPLJYFZILWKN-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.32
Rot. Bonds4

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

5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56951108) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56951108
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F
InChIInChI=1S/C25H22F2N2O3/c1-25(2,3)15-6-9-20-18(12-15)21(17-5-4-10-28-23(17)30)22(24(31)32)29(20)13-14-11-16(26)7-8-19(14)27/h4-12H,13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyAIJPLJYFZILWKN-UHFFFAOYSA-N
XLogP5.32
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56951108) is 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CC(C)(C)c1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(F)ccc1F.
What is the InChIKey of 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is AIJPLJYFZILWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c1-25(2,3)15-6-9-20-18(12-15)21(17-5-4-10-28-23(17)30)22(24(31)32)29(20)13-14-11-16(26)7-8-19(14)27/h4-12H,13H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56951108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).