diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate

C24H25F2NO7S — CID 86682393

IUPACdiethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C24H25F2NO7S/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19/h6-13H,4-5,14-15H2,1-3H3
InChIKeyVJXMVXXXDSHGAS-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.34
Rot. Bonds10

About diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate

diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate (PubChem CID 86682393) has the molecular formula C24H25F2NO7S and a molecular weight of 509.53 g/mol. Its IUPAC name is diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate
PubChem CID86682393
Molecular FormulaC24H25F2NO7S
Molecular Weight509.53 g/mol
Exact Mass509.13
IUPAC Namediethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C24H25F2NO7S/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19/h6-13H,4-5,14-15H2,1-3H3
InChIKeyVJXMVXXXDSHGAS-UHFFFAOYSA-N
XLogP4.34
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 1-[(2R)-2,3-dihydroxypropyl]indole-2,6-dicarboxylate
CID 58767575
diethyl 1-[[1-(aminomethyl)cyclobutyl]methyl]indole-2,6-dicarboxylate
CID 67235939
ethyl 6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 58102329
[3-(4,4-difluoropiperidin-1-yl)-2,2-difluoropropyl] 4-methylbenzenesulfonate
CID 167468275
ethyl 1-[(4-methylphenyl)methyl]indole-2-carboxylate
CID 155536959
ethyl 1,2-dicarbamoylindole-6-carboxylate
CID 174698877
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
ethyl 6-methyl-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxylate
CID 58102335
3-ethoxycarbonyl-5-(4-methylphenyl)sulfonyloxybenzoic acid
CID 87357093
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylate
CID 171990149
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate?
The IUPAC name of diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate (CID 86682393) is diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate is CCOC(=O)c1ccc2cc(C(=O)OCC)n(CC(F)(F)COS(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate?
The InChIKey is VJXMVXXXDSHGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NO7S/c1-4-32-22(28)18-9-8-17-12-21(23(29)33-5-2)27(20(17)13-18)14-24(25,26)15-34-35(30,31)19-10-6-16(3)7-11-19/h6-13H,4-5,14-15H2,1-3H3.
What are the key properties of diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate?
diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate has a molecular weight of 509.53 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropyl]indole-2,6-dicarboxylate is sourced from PubChem (CID 86682393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).