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

C25H20F2N2O3 — CID 56950983

IUPAC5-[(E)-but-1-enyl]-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/C25H20F2N2O3/c1-2-3-5-15-7-10-21-19(12-15)22(18-6-4-11-28-24(18)30)23(25(31)32)29(21)14-16-13-17(26)8-9-20(16)27/h3-13H,2,14H2,1H3,(H,28,30)(H,31,32)/b5-3+
InChIKeyKWIOWZRCPCIBOO-HWKANZROSA-N
MW434.44 g/mol
LogP5.44
Rot. Bonds6

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

5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 56950983) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID56950983
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name5-[(E)-but-1-enyl]-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/C25H20F2N2O3/c1-2-3-5-15-7-10-21-19(12-15)22(18-6-4-11-28-24(18)30)23(25(31)32)29(21)14-16-13-17(26)8-9-20(16)27/h3-13H,2,14H2,1H3,(H,28,30)(H,31,32)/b5-3+
InChIKeyKWIOWZRCPCIBOO-HWKANZROSA-N
XLogP5.44
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 56950983) is 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 5-[(E)-but-1-enyl]-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-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is KWIOWZRCPCIBOO-HWKANZROSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-2-3-5-15-7-10-21-19(12-15)22(18-6-4-11-28-24(18)30)23(25(31)32)29(21)14-16-13-17(26)8-9-20(16)27/h3-13H,2,14H2,1H3,(H,28,30)(H,31,32)/b5-3+.
What are the key properties of 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 434.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-1-[(2,5-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 56950983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).