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

C22H21Cl2NO4 — CID 91565461

IUPAC1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3cc(Cl)ccc3Cl)cc2C12OCCCO2
InChIInChI=1S/C22H21Cl2NO4/c23-15-5-6-18(24)16(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
InChIKeyCLUQJPBTLHTEIR-UHFFFAOYSA-N
MW434.32 g/mol
LogP4.42
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 91565461) has the molecular formula C22H21Cl2NO4 and a molecular weight of 434.32 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID91565461
Molecular FormulaC22H21Cl2NO4
Molecular Weight434.32 g/mol
Exact Mass433.08
IUPAC Name1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(C(O)c3cc(Cl)ccc3Cl)cc2C12OCCCO2
InChIInChI=1S/C22H21Cl2NO4/c23-15-5-6-18(24)16(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
InChIKeyCLUQJPBTLHTEIR-UHFFFAOYSA-N
XLogP4.42
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one with MolForge

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Related Compounds

1'-(Cyclopropylmethyl)-5'-[(2-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870374
1'-(Cyclopropylmethyl)-5'-[(3-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870375
1'-(Cyclopropylmethyl)-5'-[(4-fluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870376
1'-(Cyclopropylmethyl)-5'-[1-hydroxy-1-[2-(trifluoromethyl)phenyl]ethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870458
5'-[[4-Chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532109
1'-(Cyclopropylmethyl)-5'-[[4-fluoro-2-(trifluoromethyl)phenyl]-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 90871596
(2R)-5'-[[4-chloro-2-(trifluoromethyl)phenyl]-hydroxymethyl]-4-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-1H-indole]-2'-one
CID 91424894
1'-(Cyclopropylmethyl)-5'-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 91454652
1'-(Cyclopropylmethyl)-5'-[(2,4-difluorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870551
5'-[(3-Chloro-4-fluorophenyl)methyl]-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870833
1'-(Cyclopropylmethyl)-5'-[hydroxy(phenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870373
1'-(Cyclopropylmethyl)-5'-[(2,3-dimethylphenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870461

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 91565461) is 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(C(O)c3cc(Cl)ccc3Cl)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is CLUQJPBTLHTEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO4/c23-15-5-6-18(24)16(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'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 434.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 91565461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).