(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid

C13H10FNO4 — CID 55234980

IUPAC(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H10FNO4/c1-7(4-11(16)17)6-15-10-3-2-8(14)5-9(10)12(18)13(15)19/h2-5H,6H2,1H3,(H,16,17)/b7-4+
InChIKeyOYYFIOVFQJAYCH-QPJJXVBHSA-N
MW263.22 g/mol
LogP1.39
Rot. Bonds3

About (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid

(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 55234980) has the molecular formula C13H10FNO4 and a molecular weight of 263.22 g/mol. Its IUPAC name is (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
PubChem CID55234980
Molecular FormulaC13H10FNO4
Molecular Weight263.22 g/mol
Exact Mass263.06
IUPAC Name(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1C(=O)C(=O)c2cc(F)ccc21
InChIInChI=1S/C13H10FNO4/c1-7(4-11(16)17)6-15-10-3-2-8(14)5-9(10)12(18)13(15)19/h2-5H,6H2,1H3,(H,16,17)/b7-4+
InChIKeyOYYFIOVFQJAYCH-QPJJXVBHSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-1-(3-methyl-2-oxobutyl)indole-2,3-dione
CID 79395662
4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 76975057
6-fluoro-1-(2-oxopropyl)indole-2,3-dione
CID 62024263
5-fluoro-1-(2-hydroxyethyl)indole-2,3-dione
CID 14624170
5-fluoro-1-heptylindole-2,3-dione
CID 43129613
trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705188
potassium trifluoro-[(5-fluoro-2,3-dioxoindol-1-yl)methyl]boranuide
CID 63705187
5-fluoro-1-(2-methylsulfanylethyl)indole-2,3-dione
CID 115579387
3-methyl-4-(2-oxobenzo[cd]indol-1-yl)but-2-enoic acid
CID 77005758
N-ethyl-3-(5-fluoro-2,3-dioxoindol-1-yl)propanamide
CID 62325539
1-[(4-chloro-2-fluorophenyl)methyl]-5-fluoroindole-2,3-dione
CID 114850024
1-(2-bromoprop-2-enyl)-6-fluoroindole-2,3-dione
CID 60872828

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid (CID 55234980) is (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1C(=O)C(=O)c2cc(F)ccc21.
What is the InChIKey of (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is OYYFIOVFQJAYCH-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H10FNO4/c1-7(4-11(16)17)6-15-10-3-2-8(14)5-9(10)12(18)13(15)19/h2-5H,6H2,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 263.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 55234980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).