(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid

C13H15NO4 — CID 28779680

IUPAC(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHHSFMBZEHBWYAK-NSHDSACASA-N
MW249.27 g/mol
LogP1.07
Rot. Bonds4

About (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 28779680) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID28779680
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCOCC(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H15NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyHHSFMBZEHBWYAK-NSHDSACASA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-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

1-[2-(2-methoxyethoxy)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 43359821
(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61201079
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-(3-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967661
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-[3-[[3-(2-carboxy-2,3-dihydroindol-1-yl)-3-oxopropyl]disulfanyl]propanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 12764263
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
1-[2-(ethylamino)-2-methylpropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62837015
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-(3-ethoxy-2-hydroxypropyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566995

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid (CID 28779680) is (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid is CCOCC(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is HHSFMBZEHBWYAK-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h3-6,11H,2,7-8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethoxyacetyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 28779680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).