2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione

C29H27NO7S — CID 176948839

IUPAC2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione
SMILESCc1ccc(S(=O)(=O)n2cc(CC3C(=O)OC(C)(C)OC3=O)c3c(OCc4ccccc4)cccc32)cc1
InChIInChI=1S/C29H27NO7S/c1-19-12-14-22(15-13-19)38(33,34)30-17-21(16-23-27(31)36-29(2,3)37-28(23)32)26-24(30)10-7-11-25(26)35-18-20-8-5-4-6-9-20/h4-15,17,23H,16,18H2,1-3H3
InChIKeyMMXYLCDMSVCLSB-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.76
Rot. Bonds7

About 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione (PubChem CID 176948839) has the molecular formula C29H27NO7S and a molecular weight of 533.60 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione
PubChem CID176948839
Molecular FormulaC29H27NO7S
Molecular Weight533.60 g/mol
Exact Mass533.15
IUPAC Name2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione
SMILESCc1ccc(S(=O)(=O)n2cc(CC3C(=O)OC(C)(C)OC3=O)c3c(OCc4ccccc4)cccc32)cc1
InChIInChI=1S/C29H27NO7S/c1-19-12-14-22(15-13-19)38(33,34)30-17-21(16-23-27(31)36-29(2,3)37-28(23)32)26-24(30)10-7-11-25(26)35-18-20-8-5-4-6-9-20/h4-15,17,23H,16,18H2,1-3H3
InChIKeyMMXYLCDMSVCLSB-UHFFFAOYSA-N
XLogP4.76
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
1-(benzenesulfonyl)-2-[2-[(4-methylphenyl)methoxy]phenyl]imidazole
CID 110532187
2-[4-[2-(benzenesulfonyl)ethynyl]-1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy-tert-butyl-dimethylsilane
CID 162412592
1-[(4-methylphenyl)sulfonylmethyl]-3-phenylmethoxypyridin-2-one
CID 68510398
2,2,5-trimethyl-6-phenylmethoxybenzo[g][1,3]benzodioxin-4-one
CID 134846451
2-[2-(1-methyl-4-phenylmethoxyindol-3-yl)ethyl]isoindole-1,3-dione
CID 53328839
benzyl 4-[3-formyl-1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
CID 87356866
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
benzyl 2-[4-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]piperazin-1-yl]acetate
CID 175364963
2-methoxy-1-(4-methylphenyl)sulfonyl-3-phenylmethoxybenzene
CID 141431918
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
1-[4-(4-methylphenyl)sulfonylphenoxy]-5-phenylmethoxynaphthalene
CID 58133164

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione (CID 176948839) is 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione is Cc1ccc(S(=O)(=O)n2cc(CC3C(=O)OC(C)(C)OC3=O)c3c(OCc4ccccc4)cccc32)cc1.
What is the InChIKey of 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione?
The InChIKey is MMXYLCDMSVCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO7S/c1-19-12-14-22(15-13-19)38(33,34)30-17-21(16-23-27(31)36-29(2,3)37-28(23)32)26-24(30)10-7-11-25(26)35-18-20-8-5-4-6-9-20/h4-15,17,23H,16,18H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione has a molecular weight of 533.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[1-(4-methylphenyl)sulfonyl-4-phenylmethoxyindol-3-yl]methyl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 176948839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).