3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C20H20N2O4 — CID 4226872

IUPAC3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-14-10-8-13(9-11-14)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWRDGDVFJVMMLAV-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.46
Rot. Bonds6

About 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4226872) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4226872
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-14-10-8-13(9-11-14)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyWRDGDVFJVMMLAV-UHFFFAOYSA-N
XLogP3.46
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4226872) is 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is CCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1.
What is the InChIKey of 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is WRDGDVFJVMMLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-14-10-8-13(9-11-14)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4226872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).