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

C26H19ClFN3O3 — CID 72723790

IUPAC1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)cc2c1
InChIInChI=1S/C26H19ClFN3O3/c1-13-5-6-20-15(8-13)10-16(24(27)30-20)12-31-21-11-19(28)14(2)9-18(21)22(23(31)26(33)34)17-4-3-7-29-25(17)32/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyCGFSBPYTOLISMK-UHFFFAOYSA-N
MW475.91 g/mol
LogP5.70
Rot. Bonds4

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

1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723790) has the molecular formula C26H19ClFN3O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is 1-[(2-chloro-6-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID72723790
Molecular FormulaC26H19ClFN3O3
Molecular Weight475.91 g/mol
Exact Mass475.11
IUPAC Name1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCc1ccc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)cc2c1
InChIInChI=1S/C26H19ClFN3O3/c1-13-5-6-20-15(8-13)10-16(24(27)30-20)12-31-21-11-19(28)14(2)9-18(21)22(23(31)26(33)34)17-4-3-7-29-25(17)32/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyCGFSBPYTOLISMK-UHFFFAOYSA-N
XLogP5.70
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.70
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-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723790) is 1-[(2-chloro-6-methylquinolin-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-methylquinolin-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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is Cc1ccc2nc(Cl)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)cc2c1.
What is the InChIKey of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is CGFSBPYTOLISMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3/c1-13-5-6-20-15(8-13)10-16(24(27)30-20)12-31-21-11-19(28)14(2)9-18(21)22(23(31)26(33)34)17-4-3-7-29-25(17)32/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-6-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 475.91 g/mol, XLogP of 5.70, 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-methylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).