chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

C62H55Cl3F2N6O10 — CID 159671197

About chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid

chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (PubChem CID 159671197) has the molecular formula C62H55Cl3F2N6O10 and a molecular weight of 1188.51 g/mol. Its IUPAC name is chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• PubChem CID: 159671197
• Molecular Formula: C62H55Cl3F2N6O10
• Molecular Weight: 1188.51 g/mol
• Exact Mass: 1186.30
• IUPAC Name: chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
• SMILES: CC(C)(C)C(=O)OCCl.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F.Cc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F
• InChI: InChI=1S/C31H27ClFN3O5.C25H17ClFN3O3.C6H11ClO2/c1-17-12-21-24(14-22(17)33)36(15-19-13-18-8-5-6-10-23(18)34-27(19)32)26(29(38)39)25(21)20-9-7-11-35(28(20)37)16-41-30(40)31(2,3)4;1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31;1-6(2,3)5(8)9-4-7/h5-14H,15-16H2,1-4H3,(H,38,39);2-11H,12H2,1H3,(H,28,31)(H,32,33);4H2,1-3H3
• InChIKey: MUACJYKIPSCVFN-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 217.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.51
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The IUPAC name of chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid (CID 159671197) is chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid.

What is the SMILES notation for chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The canonical SMILES for chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is CC(C)(C)C(=O)OCCl.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F.Cc1cc2c(-c3cccn(COC(=O)C(C)(C)C)c3=O)c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F.

What is the InChIKey of chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

The InChIKey is MUACJYKIPSCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN3O5.C25H17ClFN3O3.C6H11ClO2/c1-17-12-21-24(14-22(17)33)36(15-19-13-18-8-5-6-10-23(18)34-27(19)32)26(29(38)39)25(21)20-9-7-11-35(28(20)37)16-41-30(40)31(2,3)4;1-13-9-17-20(11-18(13)27)30(12-15-10-14-5-2-3-7-19(14)29-23(15)26)22(25(32)33)21(17)16-6-4-8-28-24(16)31;1-6(2,3)5(8)9-4-7/h5-14H,15-16H2,1-4H3,(H,38,39);2-11H,12H2,1H3,(H,28,31)(H,32,33);4H2,1-3H3.

What are the key properties of chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid?

chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid has a molecular weight of 1188.51 g/mol, XLogP of 13.58, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 2,2-dimethylpropanoate;1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylic acid;1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid is sourced from PubChem (CID 159671197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).