1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C23H19F4NO4 — CID 46871509

IUPAC1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H19F4NO4/c24-15-5-6-16(17(11-15)23(25,26)27)20(29)14-4-7-19-18(10-14)22(31-8-1-9-32-22)21(30)28(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyMJTPBJFHSWZCSV-UHFFFAOYSA-N
MW449.40 g/mol
LogP4.42
Rot. Bonds4

About 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46871509) has the molecular formula C23H19F4NO4 and a molecular weight of 449.40 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46871509
Molecular FormulaC23H19F4NO4
Molecular Weight449.40 g/mol
Exact Mass449.13
IUPAC Name1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C23H19F4NO4/c24-15-5-6-16(17(11-15)23(25,26)27)20(29)14-4-7-19-18(10-14)22(31-8-1-9-32-22)21(30)28(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyMJTPBJFHSWZCSV-UHFFFAOYSA-N
XLogP4.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46871509) is 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is MJTPBJFHSWZCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4NO4/c24-15-5-6-16(17(11-15)23(25,26)27)20(29)14-4-7-19-18(10-14)22(31-8-1-9-32-22)21(30)28(19)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 449.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[4-fluoro-2-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46871509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).