1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C25H16Cl2FN3O3 — CID 72723789

IUPAC1-[(2,4-dichloroquinolin-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(Cc3c(Cl)nc4ccccc4c3Cl)c2cc1F
InChIInChI=1S/C25H16Cl2FN3O3/c1-12-9-15-19(10-17(12)28)31(22(25(33)34)20(15)14-6-4-8-29-24(14)32)11-16-21(26)13-5-2-3-7-18(13)30-23(16)27/h2-10H,11H2,1H3,(H,29,32)(H,33,34)
InChIKeyIBKFTUIGMUBOLK-UHFFFAOYSA-N
MW496.33 g/mol
LogP6.05
Rot. Bonds4

About 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723789) has the molecular formula C25H16Cl2FN3O3 and a molecular weight of 496.33 g/mol. Its IUPAC name is 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID72723789
Molecular FormulaC25H16Cl2FN3O3
Molecular Weight496.33 g/mol
Exact Mass495.06
IUPAC Name1-[(2,4-dichloroquinolin-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(Cc3c(Cl)nc4ccccc4c3Cl)c2cc1F
InChIInChI=1S/C25H16Cl2FN3O3/c1-12-9-15-19(10-17(12)28)31(22(25(33)34)20(15)14-6-4-8-29-24(14)32)11-16-21(26)13-5-2-3-7-18(13)30-23(16)27/h2-10H,11H2,1H3,(H,29,32)(H,33,34)
InChIKeyIBKFTUIGMUBOLK-UHFFFAOYSA-N
XLogP6.05
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.33
LogP ≤ 56.05
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-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723789) is 1-[(2,4-dichloroquinolin-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-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dichloroquinolin-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(Cc3c(Cl)nc4ccccc4c3Cl)c2cc1F.
What is the InChIKey of 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is IBKFTUIGMUBOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O3/c1-12-9-15-19(10-17(12)28)31(22(25(33)34)20(15)14-6-4-8-29-24(14)32)11-16-21(26)13-5-2-3-7-18(13)30-23(16)27/h2-10H,11H2,1H3,(H,29,32)(H,33,34).
What are the key properties of 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 496.33 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).