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

C26H19ClFN3O4 — CID 72723933

IUPAC1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCOc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1
InChIInChI=1S/C26H19ClFN3O4/c1-13-8-18-21(11-19(13)28)31(23(26(33)34)22(18)17-4-3-7-29-25(17)32)12-15-9-14-5-6-16(35-2)10-20(14)30-24(15)27/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyOCZYDCOSEAFYTE-UHFFFAOYSA-N
MW491.91 g/mol
LogP5.40
Rot. Bonds5

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

1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 72723933) has the molecular formula C26H19ClFN3O4 and a molecular weight of 491.91 g/mol. Its IUPAC name is 1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
PubChem CID72723933
Molecular FormulaC26H19ClFN3O4
Molecular Weight491.91 g/mol
Exact Mass491.10
IUPAC Name1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
SMILESCOc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1
InChIInChI=1S/C26H19ClFN3O4/c1-13-8-18-21(11-19(13)28)31(23(26(33)34)22(18)17-4-3-7-29-25(17)32)12-15-9-14-5-6-16(35-2)10-20(14)30-24(15)27/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyOCZYDCOSEAFYTE-UHFFFAOYSA-N
XLogP5.40
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.91
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-7-methoxyquinolin-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-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 72723933) is 1-[(2-chloro-7-methoxyquinolin-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-7-methoxyquinolin-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-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is COc1ccc2cc(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1.
What is the InChIKey of 1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
The InChIKey is OCZYDCOSEAFYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O4/c1-13-8-18-21(11-19(13)28)31(23(26(33)34)22(18)17-4-3-7-29-25(17)32)12-15-9-14-5-6-16(35-2)10-20(14)30-24(15)27/h3-11H,12H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?
1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 491.91 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 72723933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).