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

C23H22F3NO4 — CID 91454652

IUPAC1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccccc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)17-5-2-1-4-16(17)20(28)15-8-9-19-18(12-15)22(30-10-3-11-31-22)21(29)27(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,28H,3,6-7,10-11,13H2
InChIKeyZKMVAZIUUHSSRP-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.13
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 91454652) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID91454652
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccccc3C(F)(F)F)cc2C12OCCCO2
InChIInChI=1S/C23H22F3NO4/c24-23(25,26)17-5-2-1-4-16(17)20(28)15-8-9-19-18(12-15)22(30-10-3-11-31-22)21(29)27(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,28H,3,6-7,10-11,13H2
InChIKeyZKMVAZIUUHSSRP-UHFFFAOYSA-N
XLogP4.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 91454652) is 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(C(O)c3ccccc3C(F)(F)F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is ZKMVAZIUUHSSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-23(25,26)17-5-2-1-4-16(17)20(28)15-8-9-19-18(12-15)22(30-10-3-11-31-22)21(29)27(19)13-14-6-7-14/h1-2,4-5,8-9,12,14,20,28H,3,6-7,10-11,13H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 433.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 91454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).