ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate

C24H28N2O5S — CID 132528762

IUPACethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(C(=O)C(C)(C)C)c2c(NS(=O)(=O)c3ccc(C)cc3)cccc12
InChIInChI=1S/C24H28N2O5S/c1-6-31-21(27)14-17-15-26(23(28)24(3,4)5)22-19(17)8-7-9-20(22)25-32(29,30)18-12-10-16(2)11-13-18/h7-13,15,25H,6,14H2,1-5H3
InChIKeyZASJAYDAIXOELV-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.54
Rot. Bonds6

About ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate

ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate (PubChem CID 132528762) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate
PubChem CID132528762
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate
SMILESCCOC(=O)Cc1cn(C(=O)C(C)(C)C)c2c(NS(=O)(=O)c3ccc(C)cc3)cccc12
InChIInChI=1S/C24H28N2O5S/c1-6-31-21(27)14-17-15-26(23(28)24(3,4)5)22-19(17)8-7-9-20(22)25-32(29,30)18-12-10-16(2)11-13-18/h7-13,15,25H,6,14H2,1-5H3
InChIKeyZASJAYDAIXOELV-UHFFFAOYSA-N
XLogP4.54
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate (CID 132528762) is ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate is CCOC(=O)Cc1cn(C(=O)C(C)(C)C)c2c(NS(=O)(=O)c3ccc(C)cc3)cccc12.
What is the InChIKey of ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate?
The InChIKey is ZASJAYDAIXOELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-6-31-21(27)14-17-15-26(23(28)24(3,4)5)22-19(17)8-7-9-20(22)25-32(29,30)18-12-10-16(2)11-13-18/h7-13,15,25H,6,14H2,1-5H3.
What are the key properties of ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate?
ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate has a molecular weight of 456.56 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-dimethylpropanoyl)-7-[(4-methylphenyl)sulfonylamino]indol-3-yl]acetate is sourced from PubChem (CID 132528762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).