3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

C22H24N2O4 — CID 22333964

IUPAC3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(15-10-12-16(13-11-15)28-5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyDJUOORJXLQBZHM-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.87
Rot. Bonds7

About 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid

3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (PubChem CID 22333964) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
PubChem CID22333964
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
SMILESCCOc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1
InChIInChI=1S/C22H24N2O4/c1-4-24(15-10-12-16(13-11-15)28-5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)
InChIKeyDJUOORJXLQBZHM-UHFFFAOYSA-N
XLogP3.87
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 122174433
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217
3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 4661483
3-(N-acetyl-4-ethoxyanilino)-N-benzylpropanamide
CID 113129395
2-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N-ethyl-N-phenylacetamide
CID 16997147
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
N-ethyl-2-(4-methoxyphenoxy)-N-phenylacetamide
CID 922695
2-(N-acetyl-4-ethoxyanilino)-N-methyl-N-phenylacetamide
CID 113173931
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-ethyl-N-phenylacetamide
CID 43025463

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid (CID 22333964) is 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is CCOc1ccc(N(CC)C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)cc1.
What is the InChIKey of 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
The InChIKey is DJUOORJXLQBZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-24(15-10-12-16(13-11-15)28-5-2)20(25)14-18-17-8-6-7-9-19(17)23(3)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27).
What are the key properties of 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid?
3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxy-N-ethylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 22333964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).