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

C24H24F3NO4 — CID 46870458

IUPAC1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(O)(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-22(30,17-5-2-3-6-18(17)24(25,26)27)16-9-10-20-19(13-16)23(31-11-4-12-32-23)21(29)28(20)14-15-7-8-15/h2-3,5-6,9-10,13,15,30H,4,7-8,11-12,14H2,1H3
InChIKeyANWXBGSIEXPIRW-UHFFFAOYSA-N
MW447.45 g/mol
LogP4.31
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870458) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870458
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCC(O)(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H24F3NO4/c1-22(30,17-5-2-3-6-18(17)24(25,26)27)16-9-10-20-19(13-16)23(31-11-4-12-32-23)21(29)28(20)14-15-7-8-15/h2-3,5-6,9-10,13,15,30H,4,7-8,11-12,14H2,1H3
InChIKeyANWXBGSIEXPIRW-UHFFFAOYSA-N
XLogP4.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870458) is 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is CC(O)(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CC1CC1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is ANWXBGSIEXPIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-22(30,17-5-2-3-6-18(17)24(25,26)27)16-9-10-20-19(13-16)23(31-11-4-12-32-23)21(29)28(20)14-15-7-8-15/h2-3,5-6,9-10,13,15,30H,4,7-8,11-12,14H2,1H3.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 447.45 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).