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

C21H19Cl2NO3S — CID 67532350

IUPAC1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Sc3cc(Cl)cc(Cl)c3)cc2C12OCCCO2
InChIInChI=1S/C21H19Cl2NO3S/c22-14-8-15(23)10-17(9-14)28-16-4-5-19-18(11-16)21(26-6-1-7-27-21)20(25)24(19)12-13-2-3-13/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyLCCYOKKTQMQZJC-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.49
Rot. Bonds4

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

1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 67532350) has the molecular formula C21H19Cl2NO3S and a molecular weight of 436.36 g/mol. Its IUPAC name is 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID67532350
Molecular FormulaC21H19Cl2NO3S
Molecular Weight436.36 g/mol
Exact Mass435.05
IUPAC Name1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C1N(CC2CC2)c2ccc(Sc3cc(Cl)cc(Cl)c3)cc2C12OCCCO2
InChIInChI=1S/C21H19Cl2NO3S/c22-14-8-15(23)10-17(9-14)28-16-4-5-19-18(11-16)21(26-6-1-7-27-21)20(25)24(19)12-13-2-3-13/h4-5,8-11,13H,1-3,6-7,12H2
InChIKeyLCCYOKKTQMQZJC-UHFFFAOYSA-N
XLogP5.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(cyclopropylmethyl)-5'-phenylsulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532221
5'-(3-chlorobenzoyl)-1'-(cyclopropylmethyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871346
1'-(cyclopropylmethyl)-5'-(N-methylanilino)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 67532565
1'-(cyclopropylmethyl)-5'-[(2,5-dichlorophenyl)-hydroxymethyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 91565461
1'-(cyclopropylmethyl)-5'-(4-fluorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871263
1'-(cyclopropylmethyl)-5'-pyridin-4-yloxyspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 90721733
1'-(cyclopropylmethyl)-5'-(2,3-dichlorobenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871591
1'-(cyclopropylmethyl)-5'-[(2-fluorophenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870554
1'-(cyclopropylmethyl)-5'-(2,4-difluorophenyl)sulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871184
1'-(cyclopropylmethyl)-5'-(2-methylbenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46871508
1'-(cyclopropylmethyl)-5'-(2,6-dimethoxybenzoyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 46870372
1'-(cyclopropylmethyl)-5'-pyridin-3-ylsulfonylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 154292351

Frequently Asked Questions

What is the IUPAC name of 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one (CID 67532350) is 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one is O=C1N(CC2CC2)c2ccc(Sc3cc(Cl)cc(Cl)c3)cc2C12OCCCO2.
What is the InChIKey of 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is LCCYOKKTQMQZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S/c22-14-8-15(23)10-17(9-14)28-16-4-5-19-18(11-16)21(26-6-1-7-27-21)20(25)24(19)12-13-2-3-13/h4-5,8-11,13H,1-3,6-7,12H2.
What are the key properties of 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one?
1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 436.36 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(cyclopropylmethyl)-5'-(3,5-dichlorophenyl)sulfanylspiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 67532350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).