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

C23H20F3NO4 — CID 91475452

IUPAC1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)17-4-1-3-15(11-17)20(28)16-7-8-19-18(12-16)22(30-9-2-10-31-22)21(29)27(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2
InChIKeyUVBIOFKNYFXOKY-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.28
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 91475452) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID91475452
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)17-4-1-3-15(11-17)20(28)16-7-8-19-18(12-16)22(30-9-2-10-31-22)21(29)27(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2
InChIKeyUVBIOFKNYFXOKY-UHFFFAOYSA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 91475452) is 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1cccc(C(F)(F)F)c1)c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is UVBIOFKNYFXOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO4/c24-23(25,26)17-4-1-3-15(11-17)20(28)16-7-8-19-18(12-16)22(30-9-2-10-31-22)21(29)27(19)13-14-5-6-14/h1,3-4,7-8,11-12,14H,2,5-6,9-10,13H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 431.41 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'-(cyclopropylmethyl)-5'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 91475452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).