3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C19H18N2O3 — CID 4688274

IUPAC3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N2O3/c1-2-12-7-9-13(10-8-12)20-17(22)11-15-14-5-3-4-6-16(14)21-18(15)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyMLKAFLQBOVMPBB-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.61
Rot. Bonds5

About 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 4688274) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID4688274
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1
InChIInChI=1S/C19H18N2O3/c1-2-12-7-9-13(10-8-12)20-17(22)11-15-14-5-3-4-6-16(14)21-18(15)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyMLKAFLQBOVMPBB-UHFFFAOYSA-N
XLogP3.61
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
N-(4-ethylphenyl)-3-methyl-1H-indole-2-carboxamide
CID 113204265
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
N-(4-ethylphenyl)-2-phenylacetamide
CID 2684383
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 5185005
3-[2-(2-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylate
CID 3395599
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
[2-(4-ethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665948
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
CID 22423402
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 4688274) is 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is CCc1ccc(NC(=O)Cc2c(C(=O)O)[nH]c3ccccc23)cc1.
What is the InChIKey of 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is MLKAFLQBOVMPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-2-12-7-9-13(10-8-12)20-17(22)11-15-14-5-3-4-6-16(14)21-18(15)19(23)24/h3-10,21H,2,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 4688274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).