1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C25H15ClF3N3O3 — CID 25227115

IUPAC1-[(2-chloro-6,7-difluoroquinolin-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)c(F)cc4nc3Cl)c2cc1F
InChIInChI=1S/C25H15ClF3N3O3/c1-11-5-15-20(9-16(11)27)32(22(25(34)35)21(15)14-3-2-4-30-24(14)33)10-13-6-12-7-17(28)18(29)8-19(12)31-23(13)26/h2-9H,10H2,1H3,(H,30,33)(H,34,35)
InChIKeyJCYSWDTVMCSYIG-UHFFFAOYSA-N
MW497.86 g/mol
LogP5.67
Rot. Bonds4

About 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 25227115) has the molecular formula C25H15ClF3N3O3 and a molecular weight of 497.86 g/mol. Its IUPAC name is 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID25227115
Molecular FormulaC25H15ClF3N3O3
Molecular Weight497.86 g/mol
Exact Mass497.08
IUPAC Name1-[(2-chloro-6,7-difluoroquinolin-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)c(F)cc4nc3Cl)c2cc1F
InChIInChI=1S/C25H15ClF3N3O3/c1-11-5-15-20(9-16(11)27)32(22(25(34)35)21(15)14-3-2-4-30-24(14)33)10-13-6-12-7-17(28)18(29)8-19(12)31-23(13)26/h2-9H,10H2,1H3,(H,30,33)(H,34,35)
InChIKeyJCYSWDTVMCSYIG-UHFFFAOYSA-N
XLogP5.67
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.86
LogP ≤ 55.67
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-6,7-difluoroquinolin-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-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 25227115) is 1-[(2-chloro-6,7-difluoroquinolin-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-6,7-difluoroquinolin-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-6,7-difluoroquinolin-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)c(F)cc4nc3Cl)c2cc1F.
What is the InChIKey of 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is JCYSWDTVMCSYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF3N3O3/c1-11-5-15-20(9-16(11)27)32(22(25(34)35)21(15)14-3-2-4-30-24(14)33)10-13-6-12-7-17(28)18(29)8-19(12)31-23(13)26/h2-9H,10H2,1H3,(H,30,33)(H,34,35).
What are the key properties of 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 497.86 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,7-difluoroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 25227115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).