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

C23H21F4NO4 — CID 90871596

IUPAC1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H21F4NO4/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/h4-7,10-11,13,20,29H,1-3,8-9,12H2
InChIKeyLZOMBHSOKOYDCJ-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.27
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 90871596) has the molecular formula C23H21F4NO4 and a molecular weight of 451.42 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID90871596
Molecular FormulaC23H21F4NO4
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Name1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H21F4NO4/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/h4-7,10-11,13,20,29H,1-3,8-9,12H2
InChIKeyLZOMBHSOKOYDCJ-UHFFFAOYSA-N
XLogP4.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 90871596) is 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3C(F)(F)F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LZOMBHSOKOYDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO4/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/h4-7,10-11,13,20,29H,1-3,8-9,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 451.42 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 90871596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).