ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate

C24H30N2O6S — CID 11465653

IUPACethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C24H30N2O6S/c1-5-30-23(27)24(2,3)31-20-9-7-19(8-10-20)25-14-6-15-26-16-13-18-17-21(11-12-22(18)26)32-33(4,28)29/h7-13,16-17,25H,5-6,14-15H2,1-4H3
InChIKeyHOOXWSMMLAXCEZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.20
Rot. Bonds11

About ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate

ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate (PubChem CID 11465653) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate
PubChem CID11465653
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Nameethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1
InChIInChI=1S/C24H30N2O6S/c1-5-30-23(27)24(2,3)31-20-9-7-19(8-10-20)25-14-6-15-26-16-13-18-17-21(11-12-22(18)26)32-33(4,28)29/h7-13,16-17,25H,5-6,14-15H2,1-4H3
InChIKeyHOOXWSMMLAXCEZ-UHFFFAOYSA-N
XLogP4.20
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate (CID 11465653) is ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate is CCOC(=O)C(C)(C)Oc1ccc(NCCCn2ccc3cc(OS(C)(=O)=O)ccc32)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate?
The InChIKey is HOOXWSMMLAXCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-5-30-23(27)24(2,3)31-20-9-7-19(8-10-20)25-14-6-15-26-16-13-18-17-21(11-12-22(18)26)32-33(4,28)29/h7-13,16-17,25H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate has a molecular weight of 474.58 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[3-(5-methylsulfonyloxyindol-1-yl)propylamino]phenoxy]propanoate is sourced from PubChem (CID 11465653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).