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

IUPAC2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCSc1ccc2cc(Cn3c(C(=O)OCCN(C)C)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1
InChIInChI=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)
InChIKeyCVCPBXACAVOQDV-UHFFFAOYSA-N
MW579.10 g/mol
LogP6.13
Rot. Bonds8

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 Name2-(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 CID25225048
Molecular FormulaC30H28ClFN4O3S
Molecular Weight579.10 g/mol
Exact Mass578.16
IUPAC Name2-(dimethylamino)ethyl 1-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCSc1ccc2cc(Cn3c(C(=O)OCCN(C)C)c(-c4ccc[nH]c4=O)c4cc(C)c(F)cc43)c(Cl)nc2c1
InChIInChI=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)
InChIKeyCVCPBXACAVOQDV-UHFFFAOYSA-N
XLogP6.13
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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).