methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate

C32H29ClFN3O5 — CID 58240883

About methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate

methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate (PubChem CID 58240883) has the molecular formula C32H29ClFN3O5 and a molecular weight of 590.05 g/mol. Its IUPAC name is methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
• PubChem CID: 58240883
• Molecular Formula: C32H29ClFN3O5
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.18
• IUPAC Name: methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
• SMILES: COC(=O)c1c(-c2cccn(COC(=O)C(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
• InChI: InChI=1S/C32H29ClFN3O5/c1-18-13-22-25(15-23(18)34)37(16-20-14-19-9-6-7-11-24(19)35-28(20)33)27(30(39)41-5)26(22)21-10-8-12-36(29(21)38)17-42-31(40)32(2,3)4/h6-15H,16-17H2,1-5H3
• InChIKey: BOJWMFFCFLLRDX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 92.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?

The IUPAC name of methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate (CID 58240883) is methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate.

What is the SMILES notation for methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?

The canonical SMILES for methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate is COC(=O)c1c(-c2cccn(COC(=O)C(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.

What is the InChIKey of methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?

The InChIKey is BOJWMFFCFLLRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN3O5/c1-18-13-22-25(15-23(18)34)37(16-20-14-19-9-6-7-11-24(19)35-28(20)33)27(30(39)41-5)26(22)21-10-8-12-36(29(21)38)17-42-31(40)32(2,3)4/h6-15H,16-17H2,1-5H3.

What are the key properties of methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate?

methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate has a molecular weight of 590.05 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate is sourced from PubChem (CID 58240883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).