6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C23H18F2N2O3 — CID 25225834

IUPAC6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cccc(C)c3F)c2cc1F
InChIInChI=1S/C23H18F2N2O3/c1-12-5-3-6-14(20(12)25)11-27-18-10-17(24)13(2)9-16(18)19(21(27)23(29)30)15-7-4-8-26-22(15)28/h3-10H,11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLPORSGRQOJQUBB-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.64
Rot. Bonds4

About 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25225834) has the molecular formula C23H18F2N2O3 and a molecular weight of 408.40 g/mol. Its IUPAC name is 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25225834
Molecular FormulaC23H18F2N2O3
Molecular Weight408.40 g/mol
Exact Mass408.13
IUPAC Name6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cccc(C)c3F)c2cc1F
InChIInChI=1S/C23H18F2N2O3/c1-12-5-3-6-14(20(12)25)11-27-18-10-17(24)13(2)9-16(18)19(21(27)23(29)30)15-7-4-8-26-22(15)28/h3-10H,11H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyLPORSGRQOJQUBB-UHFFFAOYSA-N
XLogP4.64
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25225834) is 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cccc(C)c3F)c2cc1F.
What is the InChIKey of 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is LPORSGRQOJQUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3/c1-12-5-3-6-14(20(12)25)11-27-18-10-17(24)13(2)9-16(18)19(21(27)23(29)30)15-7-4-8-26-22(15)28/h3-10H,11H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 408.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(2-fluoro-3-methylphenyl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25225834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).