1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C18H15ClFNO3 — CID 4139750

IUPAC1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(F)cc2Cl)c2ccccc2C12OCCCO2
InChIInChI=1S/C18H15ClFNO3/c19-15-10-13(20)7-6-12(15)11-21-16-5-2-1-4-14(16)18(17(21)22)23-8-3-9-24-18/h1-2,4-7,10H,3,8-9,11H2
InChIKeyPFUFQOQWPILOEA-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.62
Rot. Bonds2

About 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 4139750) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID4139750
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2ccc(F)cc2Cl)c2ccccc2C12OCCCO2
InChIInChI=1S/C18H15ClFNO3/c19-15-10-13(20)7-6-12(15)11-21-16-5-2-1-4-14(16)18(17(21)22)23-8-3-9-24-18/h1-2,4-7,10H,3,8-9,11H2
InChIKeyPFUFQOQWPILOEA-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 4139750) is 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(Cc2ccc(F)cc2Cl)c2ccccc2C12OCCCO2.
What is the InChIKey of 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is PFUFQOQWPILOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c19-15-10-13(20)7-6-12(15)11-21-16-5-2-1-4-14(16)18(17(21)22)23-8-3-9-24-18/h1-2,4-7,10H,3,8-9,11H2.
What are the key properties of 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 347.77 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-chloro-4-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 4139750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).