ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate

C14H16N2O5S — CID 12822523

IUPACethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2ccc(CNS(C)(=O)=O)cc12
InChIInChI=1S/C14H16N2O5S/c1-3-21-14(18)13(17)11-8-15-12-5-4-9(6-10(11)12)7-16-22(2,19)20/h4-6,8,15-16H,3,7H2,1-2H3
InChIKeyDFOMZHMCTRENLS-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.96
Rot. Bonds6

About ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate

ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate (PubChem CID 12822523) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate
PubChem CID12822523
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Nameethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c[nH]c2ccc(CNS(C)(=O)=O)cc12
InChIInChI=1S/C14H16N2O5S/c1-3-21-14(18)13(17)11-8-15-12-5-4-9(6-10(11)12)7-16-22(2,19)20/h4-6,8,15-16H,3,7H2,1-2H3
InChIKeyDFOMZHMCTRENLS-UHFFFAOYSA-N
XLogP0.96
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate (CID 12822523) is ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c[nH]c2ccc(CNS(C)(=O)=O)cc12.
What is the InChIKey of ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate?
The InChIKey is DFOMZHMCTRENLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c1-3-21-14(18)13(17)11-8-15-12-5-4-9(6-10(11)12)7-16-22(2,19)20/h4-6,8,15-16H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate?
ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate has a molecular weight of 324.36 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetate is sourced from PubChem (CID 12822523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).