methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate

C24H30N2O6S — CID 11385963

IUPACmethyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
SMILESCCOC(Cc1ccc(NCCCn2ccc3ccc(OS(C)(=O)=O)cc32)cc1)C(=O)OC
InChIInChI=1S/C24H30N2O6S/c1-4-31-23(24(27)30-2)16-18-6-9-20(10-7-18)25-13-5-14-26-15-12-19-8-11-21(17-22(19)26)32-33(3,28)29/h6-12,15,17,23,25H,4-5,13-14,16H2,1-3H3
InChIKeyHWPMZMCJRVJIKB-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.60
Rot. Bonds12

About methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate

methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate (PubChem CID 11385963) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
PubChem CID11385963
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Namemethyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate
SMILESCCOC(Cc1ccc(NCCCn2ccc3ccc(OS(C)(=O)=O)cc32)cc1)C(=O)OC
InChIInChI=1S/C24H30N2O6S/c1-4-31-23(24(27)30-2)16-18-6-9-20(10-7-18)25-13-5-14-26-15-12-19-8-11-21(17-22(19)26)32-33(3,28)29/h6-12,15,17,23,25H,4-5,13-14,16H2,1-3H3
InChIKeyHWPMZMCJRVJIKB-UHFFFAOYSA-N
XLogP3.60
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate?
The IUPAC name of methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate (CID 11385963) is methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate.
What is the SMILES notation for methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate?
The canonical SMILES for methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate is CCOC(Cc1ccc(NCCCn2ccc3ccc(OS(C)(=O)=O)cc32)cc1)C(=O)OC.
What is the InChIKey of methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate?
The InChIKey is HWPMZMCJRVJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-4-31-23(24(27)30-2)16-18-6-9-20(10-7-18)25-13-5-14-26-15-12-19-8-11-21(17-22(19)26)32-33(3,28)29/h6-12,15,17,23,25H,4-5,13-14,16H2,1-3H3.
What are the key properties of methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate?
methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate has a molecular weight of 474.58 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxy-3-[4-[3-(6-methylsulfonyloxyindol-1-yl)propylamino]phenyl]propanoate is sourced from PubChem (CID 11385963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).