3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

C26H19ClFN3O2 — CID 58240889

IUPAC3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C26H19ClFN3O2/c1-14-10-19-22(12-20(14)28)31(13-17-11-16-6-3-4-8-21(16)30-25(17)27)24(15(2)32)23(19)18-7-5-9-29-26(18)33/h3-12H,13H2,1-2H3,(H,29,33)
InChIKeyFIASEIMWWGMYRQ-UHFFFAOYSA-N
MW459.91 g/mol
LogP5.90
Rot. Bonds4

About 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one

3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (PubChem CID 58240889) has the molecular formula C26H19ClFN3O2 and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
PubChem CID58240889
Molecular FormulaC26H19ClFN3O2
Molecular Weight459.91 g/mol
Exact Mass459.11
IUPAC Name3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one
SMILESCC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl
InChIInChI=1S/C26H19ClFN3O2/c1-14-10-19-22(12-20(14)28)31(13-17-11-16-6-3-4-8-21(16)30-25(17)27)24(15(2)32)23(19)18-7-5-9-29-26(18)33/h3-12H,13H2,1-2H3,(H,29,33)
InChIKeyFIASEIMWWGMYRQ-UHFFFAOYSA-N
XLogP5.90
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.91
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one (CID 58240889) is 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is CC(=O)c1c(-c2ccc[nH]c2=O)c2cc(C)c(F)cc2n1Cc1cc2ccccc2nc1Cl.
What is the InChIKey of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
The InChIKey is FIASEIMWWGMYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN3O2/c1-14-10-19-22(12-20(14)28)31(13-17-11-16-6-3-4-8-21(16)30-25(17)27)24(15(2)32)23(19)18-7-5-9-29-26(18)33/h3-12H,13H2,1-2H3,(H,29,33).
What are the key properties of 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one?
3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one has a molecular weight of 459.91 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetyl-1-[(2-chloroquinolin-3-yl)methyl]-6-fluoro-5-methylindol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58240889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).