methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate

C20H22N2O5S — CID 20708398

IUPACmethyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1ccn2CCNS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-6-8-16(9-7-15)27-28(24)21-11-13-22-12-10-17-18(22)4-3-5-19(17)26-14-20(23)25-2/h3-10,12,21H,11,13-14H2,1-2H3
InChIKeyCHEWMFKPOMVYJH-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.75
Rot. Bonds9

About methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate

methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate (PubChem CID 20708398) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate
PubChem CID20708398
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Namemethyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate
SMILESCOC(=O)COc1cccc2c1ccn2CCNS(=O)Oc1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-6-8-16(9-7-15)27-28(24)21-11-13-22-12-10-17-18(22)4-3-5-19(17)26-14-20(23)25-2/h3-10,12,21H,11,13-14H2,1-2H3
InChIKeyCHEWMFKPOMVYJH-UHFFFAOYSA-N
XLogP2.75
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate (CID 20708398) is methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate is COC(=O)COc1cccc2c1ccn2CCNS(=O)Oc1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate?
The InChIKey is CHEWMFKPOMVYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-6-8-16(9-7-15)27-28(24)21-11-13-22-12-10-17-18(22)4-3-5-19(17)26-14-20(23)25-2/h3-10,12,21H,11,13-14H2,1-2H3.
What are the key properties of methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate?
methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate has a molecular weight of 402.47 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(4-methylphenoxy)sulfinylamino]ethyl]indol-4-yl]oxyacetate is sourced from PubChem (CID 20708398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).