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

C26H19ClFN3O3 — CID 58240968

IUPACmethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(33)34-2)22(18)17-7-5-9-29-25(17)32/h3-12H,13H2,1-2H3,(H,29,32)
InChIKeyUGCROWGAIHIUDC-UHFFFAOYSA-N
MW475.91 g/mol
LogP5.48
Rot. Bonds4

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

methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (PubChem CID 58240968) has the molecular formula C26H19ClFN3O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
PubChem CID58240968
Molecular FormulaC26H19ClFN3O3
Molecular Weight475.91 g/mol
Exact Mass475.11
IUPAC Namemethyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(33)34-2)22(18)17-7-5-9-29-25(17)32/h3-12H,13H2,1-2H3,(H,29,32)
InChIKeyUGCROWGAIHIUDC-UHFFFAOYSA-N
XLogP5.48
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The IUPAC name of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate (CID 58240968) is methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The canonical SMILES for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is COC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
The InChIKey is UGCROWGAIHIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O3/c1-14-10-18-21(12-19(14)28)31(13-16-11-15-6-3-4-8-20(15)30-24(16)27)23(26(33)34-2)22(18)17-7-5-9-29-25(17)32/h3-12H,13H2,1-2H3,(H,29,32).
What are the key properties of methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate?
methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate has a molecular weight of 475.91 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylate is sourced from PubChem (CID 58240968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).