methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate

C14H13NO4 — CID 73213399

IUPACmethyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate
SMILESCCN1C(=O)C(=O)c2cc(/C=C/C(=O)OC)ccc21
InChIInChI=1S/C14H13NO4/c1-3-15-11-6-4-9(5-7-12(16)19-2)8-10(11)13(17)14(15)18/h4-8H,3H2,1-2H3/b7-5+
InChIKeyJZLBYJGTYOLWHR-FNORWQNLSA-N
MW259.26 g/mol
LogP1.42
Rot. Bonds3

About methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate

methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate (PubChem CID 73213399) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate
PubChem CID73213399
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate
SMILESCCN1C(=O)C(=O)c2cc(/C=C/C(=O)OC)ccc21
InChIInChI=1S/C14H13NO4/c1-3-15-11-6-4-9(5-7-12(16)19-2)8-10(11)13(17)14(15)18/h4-8H,3H2,1-2H3/b7-5+
InChIKeyJZLBYJGTYOLWHR-FNORWQNLSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Methylisatin
CID 16358
5-Methylisatin
CID 11840
1-Benzylisatin
CID 264734
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
1-Methyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carbonitrile
CID 515953
Indole-2,3-dione, 1-(hydroxymethyl)-
CID 39834
2-(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)acetic acid
CID 43402
Ethyl isatin-N-acetate
CID 38750
1-(2-phenylethyl)-1H-indole-2,3-dione
CID 1894707
1-Dodecylindoline-2,3-dione
CID 1897797
1-(2-bromoethyl)-1H-indole-2,3-dione
CID 3542734
5-Iodo-1-methylindoline-2,3-dione
CID 515949

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate (CID 73213399) is methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate is CCN1C(=O)C(=O)c2cc(/C=C/C(=O)OC)ccc21.
What is the InChIKey of methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate?
The InChIKey is JZLBYJGTYOLWHR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-15-11-6-4-9(5-7-12(16)19-2)8-10(11)13(17)14(15)18/h4-8H,3H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate?
methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-ethyl-2,3-dioxoindol-5-yl)prop-2-enoate is sourced from PubChem (CID 73213399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).