tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate

C25H26N2O5S — CID 157066400

IUPACtert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)CC#N)cc3cc(C)c(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C25H26N2O5S/c1-16-6-8-20(9-7-16)33(30,31)27-21-13-18(15-24(29)32-25(3,4)5)17(2)12-19(21)14-22(27)23(28)10-11-26/h6-9,12-14H,10,15H2,1-5H3
InChIKeyZSKGGNXWHDXOGX-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate

tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate (PubChem CID 157066400) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate
PubChem CID157066400
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Nametert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate
SMILESCc1ccc(S(=O)(=O)n2c(C(=O)CC#N)cc3cc(C)c(CC(=O)OC(C)(C)C)cc32)cc1
InChIInChI=1S/C25H26N2O5S/c1-16-6-8-20(9-7-16)33(30,31)27-21-13-18(15-24(29)32-25(3,4)5)17(2)12-19(21)14-22(27)23(28)10-11-26/h6-9,12-14H,10,15H2,1-5H3
InChIKeyZSKGGNXWHDXOGX-UHFFFAOYSA-N
XLogP4.48
TPSA106.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate (CID 157066400) is tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate is Cc1ccc(S(=O)(=O)n2c(C(=O)CC#N)cc3cc(C)c(CC(=O)OC(C)(C)C)cc32)cc1.
What is the InChIKey of tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate?
The InChIKey is ZSKGGNXWHDXOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-16-6-8-20(9-7-16)33(30,31)27-21-13-18(15-24(29)32-25(3,4)5)17(2)12-19(21)14-22(27)23(28)10-11-26/h6-9,12-14H,10,15H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate?
tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate has a molecular weight of 466.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate is sourced from PubChem (CID 157066400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).