6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C25H17F2N3O3 — CID 58240900

IUPAC6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cc4cccnc34)c2cc1F
InChIInChI=1S/C25H17F2N3O3/c1-13-8-18-20(11-19(13)27)30(12-15-10-16(26)9-14-4-2-6-28-22(14)15)23(25(32)33)21(18)17-5-3-7-29-24(17)31/h2-11H,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyLUGKMDBDSLNBAN-UHFFFAOYSA-N
MW445.43 g/mol
LogP4.88
Rot. Bonds4

About 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58240900) has the molecular formula C25H17F2N3O3 and a molecular weight of 445.43 g/mol. Its IUPAC name is 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID58240900
Molecular FormulaC25H17F2N3O3
Molecular Weight445.43 g/mol
Exact Mass445.12
IUPAC Name6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc(F)cc4cccnc34)c2cc1F
InChIInChI=1S/C25H17F2N3O3/c1-13-8-18-20(11-19(13)27)30(12-15-10-16(26)9-14-4-2-6-28-22(14)15)23(25(32)33)21(18)17-5-3-7-29-24(17)31/h2-11H,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyLUGKMDBDSLNBAN-UHFFFAOYSA-N
XLogP4.88
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 58240900) is 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 6-fluoro-1-[(6-fluoroquinolin-8-yl)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(Cc3cc(F)cc4cccnc34)c2cc1F.
What is the InChIKey of 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is LUGKMDBDSLNBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N3O3/c1-13-8-18-20(11-19(13)27)30(12-15-10-16(26)9-14-4-2-6-28-22(14)15)23(25(32)33)21(18)17-5-3-7-29-24(17)31/h2-11H,12H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 445.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(6-fluoroquinolin-8-yl)methyl]-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).