methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate

C12H13NO3 — CID 8990559

IUPACmethyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2ccccc21
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3
InChIKeyCFEJQHBWZMYXHR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.14
Rot. Bonds2

About methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate

methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate (PubChem CID 8990559) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
PubChem CID8990559
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N1CCc2ccccc21
InChIInChI=1S/C12H13NO3/c1-16-12(15)8-11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3
InChIKeyCFEJQHBWZMYXHR-UHFFFAOYSA-N
XLogP1.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate 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-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]ethanone
CID 3405769
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-(2,3-dihydroindol-1-yl)-2-(2-methoxyanilino)ethanone
CID 9080490
methyl 2-[[3-(2,3-dihydroindol-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108953302
3-(2,3-dihydroindol-1-yl)-N-methyl-3-oxo-N-phenylpropanamide
CID 108953153
1-(2,3-dihydroindol-1-yl)-3-(4-ethylpiperazin-1-yl)propane-1,3-dione
CID 108944570
methyl 5-(2,3-dihydroindole-1-carbonylamino)pentanoate
CID 60591298
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395
3-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 108947050
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
3-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)-3-oxopropanamide
CID 108953092

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate (CID 8990559) is methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate is COC(=O)CC(=O)N1CCc2ccccc21.
What is the InChIKey of methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate?
The InChIKey is CFEJQHBWZMYXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)8-11(14)13-7-6-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3.
What are the key properties of methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate?
methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate has a molecular weight of 219.24 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroindol-1-yl)-3-oxopropanoate is sourced from PubChem (CID 8990559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).