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

C22H21F2NO4 — CID 46870551

IUPAC1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3F)cc2C12OCCCO2
InChIInChI=1S/C22H21F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13,20,26H,1-3,8-9,12H2
InChIKeyVVVQSVPZSZTXRK-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.39
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46870551) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46870551
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3F)cc2C12OCCCO2
InChIInChI=1S/C22H21F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13,20,26H,1-3,8-9,12H2
InChIKeyVVVQSVPZSZTXRK-UHFFFAOYSA-N
XLogP3.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46870551) is 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(C(O)c3ccc(F)cc3F)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is VVVQSVPZSZTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO4/c23-15-5-6-16(18(24)11-15)20(26)14-4-7-19-17(10-14)22(28-8-1-9-29-22)21(27)25(19)12-13-2-3-13/h4-7,10-11,13,20,26H,1-3,8-9,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 401.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46870551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).