1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid

C21H21NO4 — CID 120691460

IUPAC1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C21H21NO4/c1-2-14-7-9-15(10-8-14)19(23)11-12-20(24)22-13-17(21(25)26)16-5-3-4-6-18(16)22/h3-10,17H,2,11-13H2,1H3,(H,25,26)
InChIKeyGUNNMMMVWGQKGO-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.43
Rot. Bonds6

About 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691460) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691460
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCCc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C21H21NO4/c1-2-14-7-9-15(10-8-14)19(23)11-12-20(24)22-13-17(21(25)26)16-5-3-4-6-18(16)22/h3-10,17H,2,11-13H2,1H3,(H,25,26)
InChIKeyGUNNMMMVWGQKGO-UHFFFAOYSA-N
XLogP3.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-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

1-[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691608
1-octanoyl-2,3-dihydroindole-3-carboxylic acid
CID 80564889
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691713
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691751

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691460) is 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid is CCc1ccc(C(=O)CCC(=O)N2CC(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is GUNNMMMVWGQKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-14-7-9-15(10-8-14)19(23)11-12-20(24)22-13-17(21(25)26)16-5-3-4-6-18(16)22/h3-10,17H,2,11-13H2,1H3,(H,25,26).
What are the key properties of 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).