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

C22H20F3NO4 — CID 46870835

IUPAC1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCN1C(=O)C2(OCCCO2)c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C22H20F3NO4/c1-2-10-26-18-9-8-14(13-17(18)21(20(26)28)29-11-5-12-30-21)19(27)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-9,13H,2,5,10-12H2,1H3
InChIKeyLNIKEUHKTUAGHQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.28
Rot. Bonds4

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

1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870835) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870835
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCCCN1C(=O)C2(OCCCO2)c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C22H20F3NO4/c1-2-10-26-18-9-8-14(13-17(18)21(20(26)28)29-11-5-12-30-21)19(27)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-9,13H,2,5,10-12H2,1H3
InChIKeyLNIKEUHKTUAGHQ-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]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 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870835) is 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is CCCN1C(=O)C2(OCCCO2)c2cc(C(=O)c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LNIKEUHKTUAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-2-10-26-18-9-8-14(13-17(18)21(20(26)28)29-11-5-12-30-21)19(27)15-6-3-4-7-16(15)22(23,24)25/h3-4,6-9,13H,2,5,10-12H2,1H3.
What are the key properties of 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 419.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-propyl-5'-[2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).