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

C26H20ClN3O3 — CID 58240832

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

1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 58240832) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 58240832
• Molecular Formula: C26H20ClN3O3
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.12
• IUPAC Name: 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C26H20ClN3O3/c1-2-15-9-10-21-19(12-15)22(18-7-5-11-28-25(18)31)23(26(32)33)30(21)14-17-13-16-6-3-4-8-20(16)29-24(17)27/h3-13H,2,14H2,1H3,(H,28,31)(H,32,33)
• InChIKey: KYPLUHQAEOGBJQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 58240832) is 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)O)n2Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The InChIKey is KYPLUHQAEOGBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-2-15-9-10-21-19(12-15)22(18-7-5-11-28-25(18)31)23(26(32)33)30(21)14-17-13-16-6-3-4-8-20(16)29-24(17)27/h3-13H,2,14H2,1H3,(H,28,31)(H,32,33).

What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 457.92 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloroquinolin-3-yl)methyl]-5-ethyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).