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

C21H22N2O3 — CID 22330775

IUPAC3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-4-23-18-11-6-5-10-16(18)17(20(23)21(25)26)13-19(24)22(3)15-9-7-8-14(2)12-15/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyAYGNGSIXIYALHP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds5

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

3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (PubChem CID 22330775) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
PubChem CID22330775
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(CC(=O)N(C)c2cccc(C)c2)c2ccccc21
InChIInChI=1S/C21H22N2O3/c1-4-23-18-11-6-5-10-16(18)17(20(23)21(25)26)13-19(24)22(3)15-9-7-8-14(2)12-15/h5-12H,4,13H2,1-3H3,(H,25,26)
InChIKeyAYGNGSIXIYALHP-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,2-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330767
3-[2-(2,4-dimethoxy-N-methylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 22330769
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-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 6615586
3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-fluoro-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900226
2-amino-N-methyl-N-(3-methylphenyl)acetamide
CID 28794377
3-[2-(3-chloro-N-propylanilino)-2-oxoethyl]-1-methylindole-2-carboxylic acid
CID 122174433
3-[2-(cyclohexylamino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid
CID 126476902
3-(carboxymethyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
CID 58900234
3-[(benzylamino)methyl]-1-ethyl-6-methylindole-2-carboxylic acid
CID 53208799
2-[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-oxoquinolin-1-yl]-N-methyl-N-(3-methylphenyl)acetamide
CID 51369426

Frequently Asked Questions

What is the IUPAC name of 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The IUPAC name of 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid (CID 22330775) is 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The canonical SMILES for 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is CCn1c(C(=O)O)c(CC(=O)N(C)c2cccc(C)c2)c2ccccc21.
What is the InChIKey of 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
The InChIKey is AYGNGSIXIYALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-23-18-11-6-5-10-16(18)17(20(23)21(25)26)13-19(24)22(3)15-9-7-8-14(2)12-15/h5-12H,4,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(N,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid?
3-[2-(N,3-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,3-dimethylanilino)-2-oxoethyl]-1-ethylindole-2-carboxylic acid is sourced from PubChem (CID 22330775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).