1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

C27H22ClFN4O2S — CID 143773387

About 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 143773387) has the molecular formula C27H22ClFN4O2S and a molecular weight of 521.02 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
• PubChem CID: 143773387
• Molecular Formula: C27H22ClFN4O2S
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.11
• IUPAC Name: 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
• SMILES: CCSNC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C27H22ClFN4O2S/c1-3-36-32-27(35)24-23(18-8-6-10-30-26(18)34)19-11-15(2)20(29)13-22(19)33(24)14-17-12-16-7-4-5-9-21(16)31-25(17)28/h4-13H,3,14H2,1-2H3,(H,30,34)(H,32,35)
• InChIKey: RKLOOUZWDZGGHU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 143773387) is 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CCSNC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.

What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The InChIKey is RKLOOUZWDZGGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O2S/c1-3-36-32-27(35)24-23(18-8-6-10-30-26(18)34)19-11-15(2)20(29)13-22(19)33(24)14-17-12-16-7-4-5-9-21(16)31-25(17)28/h4-13H,3,14H2,1-2H3,(H,30,34)(H,32,35).

What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 521.02 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloroquinolin-3-yl)methyl]-N-ethylsulfanyl-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 143773387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).