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

IUPACmethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccn(COC(=O)C(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=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
InChIKeyBOJWMFFCFLLRDX-UHFFFAOYSA-N
MW590.05 g/mol
LogP6.50
Rot. Bonds6

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 Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
PubChem CID58240883
Molecular FormulaC32H29ClFN3O5
Molecular Weight590.05 g/mol
Exact Mass589.18
IUPAC Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-3-[1-(2,2-dimethylpropanoyloxymethyl)-2-oxo-3-pyridinyl]-6-fluoro-5-methylindole-2-carboxylate
SMILESCOC(=O)c1c(-c2cccn(COC(=O)C(C)(C)C)c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=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
InChIKeyBOJWMFFCFLLRDX-UHFFFAOYSA-N
XLogP6.50
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.05
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 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).