ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate

C21H22N2O4 — CID 10109471

IUPACethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-5-26-21(25)20(24)23-15-8-12(2)19(13(3)9-15)27-16-6-7-18-17(10-16)14(4)11-22-18/h6-11,22H,5H2,1-4H3,(H,23,24)
InChIKeyRWEKLGLVVRRTRA-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.39
Rot. Bonds4

About ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate

ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate (PubChem CID 10109471) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
PubChem CID10109471
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1
InChIInChI=1S/C21H22N2O4/c1-5-26-21(25)20(24)23-15-8-12(2)19(13(3)9-15)27-16-6-7-18-17(10-16)14(4)11-22-18/h6-11,22H,5H2,1-4H3,(H,23,24)
InChIKeyRWEKLGLVVRRTRA-UHFFFAOYSA-N
XLogP4.39
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate (CID 10109471) is ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc3[nH]cc(C)c3c2)c(C)c1.
What is the InChIKey of ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate?
The InChIKey is RWEKLGLVVRRTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-5-26-21(25)20(24)23-15-8-12(2)19(13(3)9-15)27-16-6-7-18-17(10-16)14(4)11-22-18/h6-11,22H,5H2,1-4H3,(H,23,24).
What are the key properties of ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate?
ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate has a molecular weight of 366.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dimethyl-4-[(3-methyl-1H-indol-5-yl)oxy]anilino]-2-oxoacetate is sourced from PubChem (CID 10109471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).