3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone

C14H8FNO4 — CID 91058052

IUPAC3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone
SMILESO=C1CC(=O)C(=O)C(c2c[nH]c3c(F)cccc23)C1=O
InChIInChI=1S/C14H8FNO4/c15-8-3-1-2-6-7(5-16-12(6)8)11-13(19)9(17)4-10(18)14(11)20/h1-3,5,11,16H,4H2
InChIKeyWLUGCMIEOOPETN-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.07
Rot. Bonds1

About 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone

3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone (PubChem CID 91058052) has the molecular formula C14H8FNO4 and a molecular weight of 273.22 g/mol. Its IUPAC name is 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone.

Molecular Properties

Compound Name3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone
PubChem CID91058052
Molecular FormulaC14H8FNO4
Molecular Weight273.22 g/mol
Exact Mass273.04
IUPAC Name3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone
SMILESO=C1CC(=O)C(=O)C(c2c[nH]c3c(F)cccc23)C1=O
InChIInChI=1S/C14H8FNO4/c15-8-3-1-2-6-7(5-16-12(6)8)11-13(19)9(17)4-10(18)14(11)20/h1-3,5,11,16H,4H2
InChIKeyWLUGCMIEOOPETN-UHFFFAOYSA-N
XLogP1.07
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone?
The IUPAC name of 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone (CID 91058052) is 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone.
What is the SMILES notation for 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone?
The canonical SMILES for 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone is O=C1CC(=O)C(=O)C(c2c[nH]c3c(F)cccc23)C1=O.
What is the InChIKey of 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone?
The InChIKey is WLUGCMIEOOPETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO4/c15-8-3-1-2-6-7(5-16-12(6)8)11-13(19)9(17)4-10(18)14(11)20/h1-3,5,11,16H,4H2.
What are the key properties of 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone?
3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone has a molecular weight of 273.22 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1H-indol-3-yl)cyclohexane-1,2,4,5-tetrone is sourced from PubChem (CID 91058052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).