3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

C21H22N2O3 — CID 22330767

IUPAC3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2ccccc2C)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-4-23-18-12-8-6-10-15(18)16(20(23)21(25)26)13-19(24)22(3)17-11-7-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyLIXVINNOXKPWRJ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds5

About 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid

3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 22330767) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID22330767
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2ccccc2C)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-4-23-18-12-8-6-10-15(18)16(20(23)21(25)26)13-19(24)22(3)17-11-7-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyLIXVINNOXKPWRJ-UHFFFAOYSA-N
XLogP3.87
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330775
3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330769
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688441
3-[2-(azepan-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 15999504
1-ethyl-3-methyl-4-oxoquinoline-2-carboxylic acid
CID 82242836
3-[2-(cyclohexylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 126476902
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-(dimethylamino)-N-methyl-N-(2-methylphenyl)acetamide
CID 21343400
2-amino-N-methyl-N-(2-methylphenyl)acetamide
CID 28794373
3-[2-[3-[benzyl(ethyl)amino]propylamino]-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615633
2-(4-cyanophenyl)-N-methyl-N-(2-methylphenyl)acetamide
CID 63613721

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 22330767) is 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)N(C)c2ccccc2C)c2ccccc21.
What is the InChIKey of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is LIXVINNOXKPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-23-18-12-8-6-10-15(18)16(20(23)21(25)26)13-19(24)22(3)17-11-7-5-9-14(17)2/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(N,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 22330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).