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

C25H16ClF2N3O3 — CID 25227117

IUPAC1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4cc(F)ccc4nc3Cl)c2cc1F
InChIInChI=1S/C25H16ClF2N3O3/c1-12-7-17-20(10-18(12)28)31(22(25(33)34)21(17)16-3-2-6-29-24(16)32)11-14-8-13-9-15(27)4-5-19(13)30-23(14)26/h2-10H,11H2,1H3,(H,29,32)(H,33,34)
InChIKeyYBQITMZAFULOKI-UHFFFAOYSA-N
MW479.87 g/mol
LogP5.53
Rot. Bonds4

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

1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25227117) has the molecular formula C25H16ClF2N3O3 and a molecular weight of 479.87 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25227117
Molecular FormulaC25H16ClF2N3O3
Molecular Weight479.87 g/mol
Exact Mass479.08
IUPAC Name1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4cc(F)ccc4nc3Cl)c2cc1F
InChIInChI=1S/C25H16ClF2N3O3/c1-12-7-17-20(10-18(12)28)31(22(25(33)34)21(17)16-3-2-6-29-24(16)32)11-14-8-13-9-15(27)4-5-19(13)30-23(14)26/h2-10H,11H2,1H3,(H,29,32)(H,33,34)
InChIKeyYBQITMZAFULOKI-UHFFFAOYSA-N
XLogP5.53
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.87
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25227117) is 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4cc(F)ccc4nc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is YBQITMZAFULOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N3O3/c1-12-7-17-20(10-18(12)28)31(22(25(33)34)21(17)16-3-2-6-29-24(16)32)11-14-8-13-9-15(27)4-5-19(13)30-23(14)26/h2-10H,11H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 479.87 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25227117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).