2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

C30H28ClFN4O3S — CID 25225048

About 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 25225048) has the molecular formula C30H28ClFN4O3S and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
• PubChem CID: 25225048
• Molecular Formula: C30H28ClFN4O3S
• Molecular Weight: 579.10 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
• SMILES: CSc1ccc2cc(Cn3c(C(=O)OCCN(C)C)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1
• InChI: InChI=1S/C30H28ClFN4O3S/c1-17-12-22-25(15-23(17)32)36(16-19-13-18-7-8-20(40-4)14-24(18)34-28(19)31)27(30(38)39-11-10-35(2)3)26(22)21-6-5-9-33-29(21)37/h5-9,12-15H,10-11,16H2,1-4H3,(H,33,37)
• InChIKey: CVCPBXACAVOQDV-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 25225048) is 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is CSc1ccc2cc(Cn3c(C(=O)OCCN(C)C)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1.

What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

The InChIKey is CVCPBXACAVOQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O3S/c1-17-12-22-25(15-23(17)32)36(16-19-13-18-7-8-20(40-4)14-24(18)34-28(19)31)27(30(38)39-11-10-35(2)3)26(22)21-6-5-9-33-29(21)37/h5-9,12-15H,10-11,16H2,1-4H3,(H,33,37).

What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?

2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 579.10 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 25225048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).