7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione

C14H13BrFNO3 — CID 103135050

IUPAC7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione
SMILESCC1CCC(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)O1
InChIInChI=1S/C14H13BrFNO3/c1-7-2-3-9(20-7)6-17-12-10(13(18)14(17)19)4-8(16)5-11(12)15/h4-5,7,9H,2-3,6H2,1H3
InChIKeyGMCSQVUVYFZWDF-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.68
Rot. Bonds2

About 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione

7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione (PubChem CID 103135050) has the molecular formula C14H13BrFNO3 and a molecular weight of 342.16 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione
PubChem CID103135050
Molecular FormulaC14H13BrFNO3
Molecular Weight342.16 g/mol
Exact Mass341.01
IUPAC Name7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione
SMILESCC1CCC(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)O1
InChIInChI=1S/C14H13BrFNO3/c1-7-2-3-9(20-7)6-17-12-10(13(18)14(17)19)4-8(16)5-11(12)15/h4-5,7,9H,2-3,6H2,1H3
InChIKeyGMCSQVUVYFZWDF-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione (CID 103135050) is 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione is CC1CCC(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)O1.
What is the InChIKey of 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione?
The InChIKey is GMCSQVUVYFZWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO3/c1-7-2-3-9(20-7)6-17-12-10(13(18)14(17)19)4-8(16)5-11(12)15/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione?
7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione has a molecular weight of 342.16 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 103135050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).