7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione

C14H13BrFNO4 — CID 66473136

IUPAC7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCC2OCCCO2)c2c(Br)cc(F)cc21
InChIInChI=1S/C14H13BrFNO4/c15-10-7-8(16)6-9-12(10)17(14(19)13(9)18)3-2-11-20-4-1-5-21-11/h6-7,11H,1-5H2
InChIKeyFEAGQMRCGWMHPF-UHFFFAOYSA-N
MW358.16 g/mol
LogP2.27
Rot. Bonds3

About 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione

7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione (PubChem CID 66473136) has the molecular formula C14H13BrFNO4 and a molecular weight of 358.16 g/mol. Its IUPAC name is 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
PubChem CID66473136
Molecular FormulaC14H13BrFNO4
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCC2OCCCO2)c2c(Br)cc(F)cc21
InChIInChI=1S/C14H13BrFNO4/c15-10-7-8(16)6-9-12(10)17(14(19)13(9)18)3-2-11-20-4-1-5-21-11/h6-7,11H,1-5H2
InChIKeyFEAGQMRCGWMHPF-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione (CID 66473136) is 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione is O=C1C(=O)N(CCC2OCCCO2)c2c(Br)cc(F)cc21.
What is the InChIKey of 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione?
The InChIKey is FEAGQMRCGWMHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4/c15-10-7-8(16)6-9-12(10)17(14(19)13(9)18)3-2-11-20-4-1-5-21-11/h6-7,11H,1-5H2.
What are the key properties of 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione?
7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione has a molecular weight of 358.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 66473136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).