ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate

C13H15NO4 — CID 117065700

IUPACethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)Nc2cc(CC)ccc21
InChIInChI=1S/C13H15NO4/c1-3-8-5-6-9-10(7-8)14-11(15)13(9,17)12(16)18-4-2/h5-7,17H,3-4H2,1-2H3,(H,14,15)
InChIKeyHXALZGWZHRRVKG-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.95
Rot. Bonds3

About ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate

ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate (PubChem CID 117065700) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
PubChem CID117065700
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate
SMILESCCOC(=O)C1(O)C(=O)Nc2cc(CC)ccc21
InChIInChI=1S/C13H15NO4/c1-3-8-5-6-9-10(7-8)14-11(15)13(9,17)12(16)18-4-2/h5-7,17H,3-4H2,1-2H3,(H,14,15)
InChIKeyHXALZGWZHRRVKG-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-hydroxy-4,6-dimethoxy-2-oxo-1H-indole-3-carboxylate
CID 699772
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 2,7-dimethyl-6-oxo-1,2,3,5-tetrahydropyrrolo[2,3-f]benzimidazole-7-carboxylate
CID 67937685
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
5-ethylspiro[1H-indole-3,1'-cyclobutane]-2-one
CID 84619753
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
CID 139040136
(3R)-3-[2-(2,4-dimethylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
CID 9350130
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
CID 744798
(3R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-5-ethyl-3-hydroxy-1H-indol-2-one
CID 9350127
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate (CID 117065700) is ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate is CCOC(=O)C1(O)C(=O)Nc2cc(CC)ccc21.
What is the InChIKey of ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate?
The InChIKey is HXALZGWZHRRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8-5-6-9-10(7-8)14-11(15)13(9,17)12(16)18-4-2/h5-7,17H,3-4H2,1-2H3,(H,14,15).
What are the key properties of ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate?
ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3-hydroxy-2-oxo-1H-indole-3-carboxylate is sourced from PubChem (CID 117065700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).