1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C25H18FN3O3S — CID 58240882

IUPAC1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(-c2nccs2)ccc1F
InChIInChI=1S/C25H18FN3O3S/c1-14-4-7-20-18(11-14)21(17-3-2-8-27-23(17)30)22(25(31)32)29(20)13-16-12-15(5-6-19(16)26)24-28-9-10-33-24/h2-12H,13H2,1H3,(H,27,30)(H,31,32)
InChIKeyOLVCTOKRYUKNRO-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.31
Rot. Bonds5

About 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58240882) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID58240882
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Name1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(-c2nccs2)ccc1F
InChIInChI=1S/C25H18FN3O3S/c1-14-4-7-20-18(11-14)21(17-3-2-8-27-23(17)30)22(25(31)32)29(20)13-16-12-15(5-6-19(16)26)24-28-9-10-33-24/h2-12H,13H2,1H3,(H,27,30)(H,31,32)
InChIKeyOLVCTOKRYUKNRO-UHFFFAOYSA-N
XLogP5.31
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 58240882) is 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc(-c2nccs2)ccc1F.
What is the InChIKey of 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is OLVCTOKRYUKNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c1-14-4-7-20-18(11-14)21(17-3-2-8-27-23(17)30)22(25(31)32)29(20)13-16-12-15(5-6-19(16)26)24-28-9-10-33-24/h2-12H,13H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 459.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-5-(1,3-thiazol-2-yl)phenyl]methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).