1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

C23H22F3NO4 — CID 91557510

IUPAC1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccccc3OC(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)31-20-5-2-1-4-17(20)12-16-8-9-19-18(13-16)22(29-10-3-11-30-22)21(28)27(19)14-15-6-7-15/h1-2,4-5,8-9,13,15H,3,6-7,10-12,14H2
InChIKeyIYOSPNJPFYKXQS-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.52
Rot. Bonds5

About 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 91557510) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID91557510
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccccc3OC(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)31-20-5-2-1-4-17(20)12-16-8-9-19-18(13-16)22(29-10-3-11-30-22)21(28)27(19)14-15-6-7-15/h1-2,4-5,8-9,13,15H,3,6-7,10-12,14H2
InChIKeyIYOSPNJPFYKXQS-UHFFFAOYSA-N
XLogP4.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 91557510) is 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(Cc3ccccc3OC(F)(F)F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is IYOSPNJPFYKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-23(25,26)31-20-5-2-1-4-17(20)12-16-8-9-19-18(13-16)22(29-10-3-11-30-22)21(28)27(19)14-15-6-7-15/h1-2,4-5,8-9,13,15H,3,6-7,10-12,14H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 433.43 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[[2-(trifluoromethoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 91557510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).