7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione

C14H15BrFNO3 — CID 103034134

IUPAC7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione
SMILESCOC(C)(C)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H15BrFNO3/c1-14(2,20-3)4-5-17-11-9(12(18)13(17)19)6-8(16)7-10(11)15/h6-7H,4-5H2,1-3H3
InChIKeyVFQBYKMHOVOIGZ-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.93
Rot. Bonds4

About 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione

7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione (PubChem CID 103034134) has the molecular formula C14H15BrFNO3 and a molecular weight of 344.18 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione
PubChem CID103034134
Molecular FormulaC14H15BrFNO3
Molecular Weight344.18 g/mol
Exact Mass343.02
IUPAC Name7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione
SMILESCOC(C)(C)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C14H15BrFNO3/c1-14(2,20-3)4-5-17-11-9(12(18)13(17)19)6-8(16)7-10(11)15/h6-7H,4-5H2,1-3H3
InChIKeyVFQBYKMHOVOIGZ-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione with MolForge

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Related Compounds

5-fluoro-1-(3-methoxy-3-methylbutyl)-7-methylindole-2,3-dione
CID 106893795
4-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylbutanenitrile
CID 65252928
7-bromo-1-(2-bromoethyl)-5-fluoroindole-2,3-dione
CID 61356601
7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione
CID 62023663
7-bromo-1-(2-butoxyethyl)-5-fluoroindole-2,3-dione
CID 61483091
7-bromo-5-fluoro-1-[3-(propylamino)propyl]indole-2,3-dione
CID 61388284
7-bromo-5-fluoro-1-[3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 61388459
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)acetic acid
CID 61355936
7-bromo-1-but-2-enyl-5-fluoroindole-2,3-dione
CID 61357103
1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
CID 64994842
7-bromo-1-[2-(1,3-dioxan-2-yl)ethyl]-5-fluoroindole-2,3-dione
CID 66473136

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione (CID 103034134) is 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione is COC(C)(C)CCN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione?
The InChIKey is VFQBYKMHOVOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3/c1-14(2,20-3)4-5-17-11-9(12(18)13(17)19)6-8(16)7-10(11)15/h6-7H,4-5H2,1-3H3.
What are the key properties of 7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione?
7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione has a molecular weight of 344.18 g/mol, XLogP of 2.93, 4 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-(3-methoxy-3-methylbutyl)indole-2,3-dione is sourced from PubChem (CID 103034134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).