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

C21H19F2NO5S — CID 46871184

IUPAC1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(S(=O)(=O)c3ccc(F)cc3F)cc2C12OCCCO2
InChIInChI=1S/C21H19F2NO5S/c22-14-4-7-19(17(23)10-14)30(26,27)15-5-6-18-16(11-15)21(28-8-1-9-29-21)20(25)24(18)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyJGDRNHYUIVQABA-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.14
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46871184) has the molecular formula C21H19F2NO5S and a molecular weight of 435.45 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46871184
Molecular FormulaC21H19F2NO5S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(S(=O)(=O)c3ccc(F)cc3F)cc2C12OCCCO2
InChIInChI=1S/C21H19F2NO5S/c22-14-4-7-19(17(23)10-14)30(26,27)15-5-6-18-16(11-15)21(28-8-1-9-29-21)20(25)24(18)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2
InChIKeyJGDRNHYUIVQABA-UHFFFAOYSA-N
XLogP3.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46871184) is 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(S(=O)(=O)c3ccc(F)cc3F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is JGDRNHYUIVQABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO5S/c22-14-4-7-19(17(23)10-14)30(26,27)15-5-6-18-16(11-15)21(28-8-1-9-29-21)20(25)24(18)12-13-2-3-13/h4-7,10-11,13H,1-3,8-9,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 435.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46871184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).