methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate

C12H13NO4 — CID 14903574

IUPACmethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C12H13NO4/c1-17-10(14)6-7-12(16)8-4-2-3-5-9(8)13-11(12)15/h2-5,16H,6-7H2,1H3,(H,13,15)
InChIKeyAGJNZWMUJBSBIH-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate

methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate (PubChem CID 14903574) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
PubChem CID14903574
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate
SMILESCOC(=O)CCC1(O)C(=O)Nc2ccccc21
InChIInChI=1S/C12H13NO4/c1-17-10(14)6-7-12(16)8-4-2-3-5-9(8)13-11(12)15/h2-5,16H,6-7H2,1H3,(H,13,15)
InChIKeyAGJNZWMUJBSBIH-UHFFFAOYSA-N
XLogP0.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate 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

3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
3-hydroxy-3-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)ethyl]-1H-indol-2-one
CID 3838372
1-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]ethyl]-3-(5-methoxy-1,3-thiazol-2-yl)urea
CID 171359661
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 628737
3-hydroxy-3-(thiophen-3-ylmethyl)-1H-indol-2-one
CID 83034918
(3R)-3-hydroxy-3-[(E)-2-hydroxy-4-oxopent-2-enyl]-1H-indol-2-one
CID 177471424
(3R)-3-[2-(2-chlorophenyl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 1425587
[(Z)-1-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]propan-2-ylideneamino]urea
CID 30224379
N-[2-[2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenyl]acetamide
CID 95278271

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate (CID 14903574) is methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate is COC(=O)CCC1(O)C(=O)Nc2ccccc21.
What is the InChIKey of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate?
The InChIKey is AGJNZWMUJBSBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-17-10(14)6-7-12(16)8-4-2-3-5-9(8)13-11(12)15/h2-5,16H,6-7H2,1H3,(H,13,15).
What are the key properties of methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate?
methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate has a molecular weight of 235.24 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxy-2-oxo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 14903574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).