4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid

C14H12FNO4 — CID 76975057

IUPAC4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)C(=O)c2cc(C)cc(F)c21
InChIInChI=1S/C14H12FNO4/c1-7-3-9-12(10(15)4-7)16(14(20)13(9)19)6-8(2)5-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWTMDGKZAECYKAC-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.69
Rot. Bonds3

About 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid

4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid (PubChem CID 76975057) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
PubChem CID76975057
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1C(=O)C(=O)c2cc(C)cc(F)c21
InChIInChI=1S/C14H12FNO4/c1-7-3-9-12(10(15)4-7)16(14(20)13(9)19)6-8(2)5-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyWTMDGKZAECYKAC-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.69
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

N-tert-butyl-2-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61355002
(E)-4-(5-fluoro-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid
CID 55234980
7-fluoro-5-methyl-1-(2-oxo-2-thiophen-2-ylethyl)indole-2,3-dione
CID 62023101
N-(cyclopropylmethyl)-2-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)acetamide
CID 61356957
1-(2,3-dihydroxypropyl)-7-fluoro-5-methylindole-2,3-dione
CID 82850929
7-fluoro-5-methyl-1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072216
7-fluoro-5-methyl-1-[2-(propylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103072215
7-fluoro-5-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]indole-2,3-dione
CID 61356951
1-(3,3-dimethyl-2-oxobutyl)-5,7-dimethylindole-2,3-dione
CID 62024938
7-fluoro-5-methyl-1-(2-propylsulfonylethyl)indole-2,3-dione
CID 106726077
7-fluoro-5-methyl-1-[(1-methyltriazol-4-yl)methyl]indole-2,3-dione
CID 107043758
7-fluoro-5-methyl-1-(2-pyrazol-1-ylethyl)indole-2,3-dione
CID 61494575

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid (CID 76975057) is 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1C(=O)C(=O)c2cc(C)cc(F)c21.
What is the InChIKey of 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is WTMDGKZAECYKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO4/c1-7-3-9-12(10(15)4-7)16(14(20)13(9)19)6-8(2)5-11(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid?
4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-5-methyl-2,3-dioxoindol-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 76975057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).