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

C20H20N2O5 — CID 4661781

IUPAC3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1OC
InChIInChI=1S/C20H20N2O5/c1-22-15-7-5-4-6-13(15)14(19(22)20(24)25)11-18(23)21-12-8-9-16(26-2)17(10-12)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyADRYSWYNWSWSBE-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.07
Rot. Bonds6

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

3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 4661781) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID4661781
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCOc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1OC
InChIInChI=1S/C20H20N2O5/c1-22-15-7-5-4-6-13(15)14(19(22)20(24)25)11-18(23)21-12-8-9-16(26-2)17(10-12)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyADRYSWYNWSWSBE-UHFFFAOYSA-N
XLogP3.07
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 4661781) is 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is COc1ccc(NC(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is ADRYSWYNWSWSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-22-15-7-5-4-6-13(15)14(19(22)20(24)25)11-18(23)21-12-8-9-16(26-2)17(10-12)27-3/h4-10H,11H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 4661781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).