2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide

C21H14ClFN2O4 — CID 23514120

IUPAC2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
SMILESO=C1C=C(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(F)ccc23)CO1
InChIInChI=1S/C21H14ClFN2O4/c22-13-3-1-12(2-4-13)9-25-10-17(16-6-5-14(23)7-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28)
InChIKeyLXVGFEUOGNYUCY-UHFFFAOYSA-N
MW412.80 g/mol
LogP3.22
Rot. Bonds5

About 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide

2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide (PubChem CID 23514120) has the molecular formula C21H14ClFN2O4 and a molecular weight of 412.80 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
PubChem CID23514120
Molecular FormulaC21H14ClFN2O4
Molecular Weight412.80 g/mol
Exact Mass412.06
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
SMILESO=C1C=C(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(F)ccc23)CO1
InChIInChI=1S/C21H14ClFN2O4/c22-13-3-1-12(2-4-13)9-25-10-17(16-6-5-14(23)7-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28)
InChIKeyLXVGFEUOGNYUCY-UHFFFAOYSA-N
XLogP3.22
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide (CID 23514120) is 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide is O=C1C=C(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3cc(F)ccc23)CO1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
The InChIKey is LXVGFEUOGNYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O4/c22-13-3-1-12(2-4-13)9-25-10-17(16-6-5-14(23)7-18(16)25)20(27)21(28)24-15-8-19(26)29-11-15/h1-8,10H,9,11H2,(H,24,28).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide?
2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide has a molecular weight of 412.80 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide is sourced from PubChem (CID 23514120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).