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

C25H17ClFN3O3 — CID 58241015

IUPAC1-[(4-chloroquinolin-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(Cc3cnc4ccccc4c3Cl)c2cc1F
InChIInChI=1S/C25H17ClFN3O3/c1-13-9-17-20(10-18(13)27)30(12-14-11-29-19-7-3-2-5-15(19)22(14)26)23(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
InChIKeyPLDOGSWWMCKLEJ-UHFFFAOYSA-N
MW461.88 g/mol
LogP5.39
Rot. Bonds4

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

1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58241015) has the molecular formula C25H17ClFN3O3 and a molecular weight of 461.88 g/mol. Its IUPAC name is 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID58241015
Molecular FormulaC25H17ClFN3O3
Molecular Weight461.88 g/mol
Exact Mass461.09
IUPAC Name1-[(4-chloroquinolin-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(Cc3cnc4ccccc4c3Cl)c2cc1F
InChIInChI=1S/C25H17ClFN3O3/c1-13-9-17-20(10-18(13)27)30(12-14-11-29-19-7-3-2-5-15(19)22(14)26)23(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33)
InChIKeyPLDOGSWWMCKLEJ-UHFFFAOYSA-N
XLogP5.39
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The IUPAC name of 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 58241015) is 1-[(4-chloroquinolin-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-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The canonical SMILES for 1-[(4-chloroquinolin-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(Cc3cnc4ccccc4c3Cl)c2cc1F.
What is the InChIKey of 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is PLDOGSWWMCKLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN3O3/c1-13-9-17-20(10-18(13)27)30(12-14-11-29-19-7-3-2-5-15(19)22(14)26)23(25(32)33)21(17)16-6-4-8-28-24(16)31/h2-11H,12H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 461.88 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58241015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).