5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C21H18F3NO4 — CID 46847338

IUPAC5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-20(23,24)9-10-25-17-8-7-15(18(26)14-5-2-1-3-6-14)13-16(17)21(19(25)27)28-11-4-12-29-21/h1-3,5-8,13H,4,9-12H2
InChIKeyKKELUZVDCUTBNZ-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.81
Rot. Bonds4

About 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46847338) has the molecular formula C21H18F3NO4 and a molecular weight of 405.37 g/mol. Its IUPAC name is 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46847338
Molecular FormulaC21H18F3NO4
Molecular Weight405.37 g/mol
Exact Mass405.12
IUPAC Name5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccccc1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F
InChIInChI=1S/C21H18F3NO4/c22-20(23,24)9-10-25-17-8-7-15(18(26)14-5-2-1-3-6-14)13-16(17)21(19(25)27)28-11-4-12-29-21/h1-3,5-8,13H,4,9-12H2
InChIKeyKKELUZVDCUTBNZ-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46847338) is 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1ccccc1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F.
What is the InChIKey of 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is KKELUZVDCUTBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO4/c22-20(23,24)9-10-25-17-8-7-15(18(26)14-5-2-1-3-6-14)13-16(17)21(19(25)27)28-11-4-12-29-21/h1-3,5-8,13H,4,9-12H2.
What are the key properties of 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 405.37 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-benzoyl-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46847338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).