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

C23H21F4NO3 — CID 46870743

IUPAC1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H21F4NO3/c24-17-6-5-16(18(12-17)23(25,26)27)10-15-4-7-20-19(11-15)22(30-8-1-9-31-22)21(29)28(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2
InChIKeyLBVMAPGYFUSRMU-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.78
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870743) has the molecular formula C23H21F4NO3 and a molecular weight of 435.42 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870743
Molecular FormulaC23H21F4NO3
Molecular Weight435.42 g/mol
Exact Mass435.15
IUPAC Name1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Cc3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H21F4NO3/c24-17-6-5-16(18(12-17)23(25,26)27)10-15-4-7-20-19(11-15)22(30-8-1-9-31-22)21(29)28(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2
InChIKeyLBVMAPGYFUSRMU-UHFFFAOYSA-N
XLogP4.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870743) is 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(Cc3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LBVMAPGYFUSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3/c24-17-6-5-16(18(12-17)23(25,26)27)10-15-4-7-20-19(11-15)22(30-8-1-9-31-22)21(29)28(20)13-14-2-3-14/h4-7,11-12,14H,1-3,8-10,13H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 435.42 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).