ethyl 2-(1H-indol-3-yl)-4-oxobutanoate

C14H15NO3 — CID 75252498

IUPACethyl 2-(1H-indol-3-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)11(7-8-16)12-9-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,2,7H2,1H3
InChIKeyUFBHDUFBQNHVCY-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.40
Rot. Bonds5

About ethyl 2-(1H-indol-3-yl)-4-oxobutanoate

ethyl 2-(1H-indol-3-yl)-4-oxobutanoate (PubChem CID 75252498) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-(1H-indol-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1H-indol-3-yl)-4-oxobutanoate
PubChem CID75252498
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-(1H-indol-3-yl)-4-oxobutanoate
SMILESCCOC(=O)C(CC=O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)11(7-8-16)12-9-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,2,7H2,1H3
InChIKeyUFBHDUFBQNHVCY-UHFFFAOYSA-N
XLogP2.40
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-(1H-indol-3-yl)-4-oxobutanoate 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

ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
chloro 2-(1H-indol-3-yl)butanoate
CID 174769517
diethyl 2-[(1R)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethyl]propanedioate
CID 40525406
methyl 3-amino-2-(1H-indol-3-yl)propanoate
CID 11470824
ethyl 2-(1H-indol-3-yl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 72671271
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
2-O-benzyl 1-O,1-O-diethyl (2R)-2-(1H-indol-3-yl)ethane-1,1,2-tricarboxylate
CID 11582604
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
2-(1H-indol-3-yl)-N,N-dimethylbutanamide
CID 166107005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-indol-3-yl)-4-oxobutanoate?
The IUPAC name of ethyl 2-(1H-indol-3-yl)-4-oxobutanoate (CID 75252498) is ethyl 2-(1H-indol-3-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 2-(1H-indol-3-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 2-(1H-indol-3-yl)-4-oxobutanoate is CCOC(=O)C(CC=O)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 2-(1H-indol-3-yl)-4-oxobutanoate?
The InChIKey is UFBHDUFBQNHVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)11(7-8-16)12-9-15-13-6-4-3-5-10(12)13/h3-6,8-9,11,15H,2,7H2,1H3.
What are the key properties of ethyl 2-(1H-indol-3-yl)-4-oxobutanoate?
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate has a molecular weight of 245.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-indol-3-yl)-4-oxobutanoate is sourced from PubChem (CID 75252498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).