4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid

C12H8FNO3 — CID 77054977

IUPAC4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H8FNO3/c13-7-1-2-10-8(5-7)9(6-14-10)11(15)3-4-12(16)17/h1-6,14H,(H,16,17)
InChIKeySPRCDKRKEABFQC-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.13
Rot. Bonds3

About 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid

4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid (PubChem CID 77054977) has the molecular formula C12H8FNO3 and a molecular weight of 233.20 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
PubChem CID77054977
Molecular FormulaC12H8FNO3
Molecular Weight233.20 g/mol
Exact Mass233.05
IUPAC Name4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C12H8FNO3/c13-7-1-2-10-8(5-7)9(6-14-10)11(15)3-4-12(16)17/h1-6,14H,(H,16,17)
InChIKeySPRCDKRKEABFQC-UHFFFAOYSA-N
XLogP2.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-1H-indol-3-yl)-3-methylbut-2-en-1-one
CID 53415736
5-fluoro-1H-indole-3-carbonyl iodide
CID 166942307
2-chloro-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 931809
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
methyl 5-fluoro-1H-indole-3-carboxylate
CID 34176452
1-(5-fluoro-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 63841273
(5-fluoro-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 24824341
2-(5-fluoro-1H-indol-3-yl)-2-oxo-N-phenylacetamide
CID 113208101
5-fluoro-N,N-di(propan-2-yl)-1H-indole-3-carboxamide
CID 91755802
N-cyclopropyl-2-(5-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 113208015
5-fluoro-1H-indol-3-ol
CID 90083452
2-(ethylamino)-1-(5-fluoro-1H-indol-3-yl)ethanone
CID 82493978

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid (CID 77054977) is 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid?
The InChIKey is SPRCDKRKEABFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO3/c13-7-1-2-10-8(5-7)9(6-14-10)11(15)3-4-12(16)17/h1-6,14H,(H,16,17).
What are the key properties of 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid?
4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid has a molecular weight of 233.20 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-3-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77054977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).