3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione

C18H16FNO4 — CID 10616319

IUPAC3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc(F)cc3)c(C)n2C)C1=O
InChIInChI=1S/C18H16FNO4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-17(20(10)2)14(21)8-15(23-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyZSFJTVPQBYTCSX-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.96
Rot. Bonds4

About 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione

3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione (PubChem CID 10616319) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione
PubChem CID10616319
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione
SMILESCOC1=CC(=O)c2c(c(COc3ccc(F)cc3)c(C)n2C)C1=O
InChIInChI=1S/C18H16FNO4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-17(20(10)2)14(21)8-15(23-3)18(16)22/h4-8H,9H2,1-3H3
InChIKeyZSFJTVPQBYTCSX-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione (CID 10616319) is 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione is COC1=CC(=O)c2c(c(COc3ccc(F)cc3)c(C)n2C)C1=O.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione?
The InChIKey is ZSFJTVPQBYTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-10-13(9-24-12-6-4-11(19)5-7-12)16-17(20(10)2)14(21)8-15(23-3)18(16)22/h4-8H,9H2,1-3H3.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione?
3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione has a molecular weight of 329.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-methoxy-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 10616319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).