1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C25H19F2NO4 — CID 90685500

IUPAC1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCc1ccccc1C(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1
InChIInChI=1S/C25H19F2NO4/c1-15-5-2-3-6-18(15)23(29)16-7-10-22-19(13-16)25(31-11-4-12-32-25)24(30)28(22)17-8-9-20(26)21(27)14-17/h2-3,5-10,13-14H,4,11-12H2,1H3
InChIKeyMFKBJZZOCWJOOM-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.77
Rot. Bonds3

About 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 90685500) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID90685500
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESCc1ccccc1C(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1
InChIInChI=1S/C25H19F2NO4/c1-15-5-2-3-6-18(15)23(29)16-7-10-22-19(13-16)25(31-11-4-12-32-25)24(30)28(22)17-8-9-20(26)21(27)14-17/h2-3,5-10,13-14H,4,11-12H2,1H3
InChIKeyMFKBJZZOCWJOOM-UHFFFAOYSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 90685500) is 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is Cc1ccccc1C(=O)c1ccc2c(c1)C1(OCCCO1)C(=O)N2c1ccc(F)c(F)c1.
What is the InChIKey of 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is MFKBJZZOCWJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-15-5-2-3-6-18(15)23(29)16-7-10-22-19(13-16)25(31-11-4-12-32-25)24(30)28(22)17-8-9-20(26)21(27)14-17/h2-3,5-10,13-14H,4,11-12H2,1H3.
What are the key properties of 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 435.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,4-difluorophenyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 90685500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).