1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione

C13H12FNO2 — CID 106893650

IUPAC1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
SMILESC/C=C/CN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C13H12FNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeySKGYHPAFWFWPRA-ONEGZZNKSA-N
MW233.24 g/mol
LogP2.24
Rot. Bonds2

About 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione

1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione (PubChem CID 106893650) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
PubChem CID106893650
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Name1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
SMILESC/C=C/CN1C(=O)C(=O)c2cc(F)cc(C)c21
InChIInChI=1S/C13H12FNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h3-4,6-7H,5H2,1-2H3/b4-3+
InChIKeySKGYHPAFWFWPRA-ONEGZZNKSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
CID 61357103
5-fluoro-1-(2-hydroxyethyl)-7-methylindole-2,3-dione
CID 106893656
1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
CID 106893797
5-fluoro-7-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 106893809
5-fluoro-7-methyl-1-[(2-methylphenyl)methyl]indole-2,3-dione
CID 106893652
1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893513
1-(4-chlorobut-2-enyl)-5,7-difluoroindole-2,3-dione
CID 77051100
5-fluoro-1-[(2-fluorophenyl)methyl]-7-methylindole-2,3-dione
CID 106893563
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 106893794
N-ethyl-3-(5-fluoro-7-methyl-2,3-dioxoindol-1-yl)propanamide
CID 106893739
1-[2-(2-chloroethoxy)ethyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893493

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione (CID 106893650) is 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione is C/C=C/CN1C(=O)C(=O)c2cc(F)cc(C)c21.
What is the InChIKey of 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione?
The InChIKey is SKGYHPAFWFWPRA-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-3-4-5-15-11-8(2)6-9(14)7-10(11)12(16)13(15)17/h3-4,6-7H,5H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione?
1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione has a molecular weight of 233.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione is sourced from PubChem (CID 106893650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).