1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione

C13H13BrFNO2 — CID 106893513

IUPAC1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione
SMILESCc1cc(F)cc2c1N(CC(C)CBr)C(=O)C2=O
InChIInChI=1S/C13H13BrFNO2/c1-7(5-14)6-16-11-8(2)3-9(15)4-10(11)12(17)13(16)18/h3-4,7H,5-6H2,1-2H3
InChIKeyYIUOXEXNABLIAK-UHFFFAOYSA-N
MW314.15 g/mol
LogP2.69
Rot. Bonds3

About 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione

1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione (PubChem CID 106893513) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione
PubChem CID106893513
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione
SMILESCc1cc(F)cc2c1N(CC(C)CBr)C(=O)C2=O
InChIInChI=1S/C13H13BrFNO2/c1-7(5-14)6-16-11-8(2)3-9(15)4-10(11)12(17)13(16)18/h3-4,7H,5-6H2,1-2H3
InChIKeyYIUOXEXNABLIAK-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-methylpropyl)-5,7-difluoroindole-2,3-dione
CID 64996124
5-fluoro-7-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]indole-2,3-dione
CID 106894071
1-(2-bromoethyl)-5-fluoro-7-methylindole-2,3-dione
CID 106893506
5-fluoro-1-(2-hydroxyethyl)-7-methylindole-2,3-dione
CID 106893656
5-fluoro-7-methyl-1-prop-2-ynylindole-2,3-dione
CID 106893797
5-bromo-1-(3-bromo-2-methylpropyl)-6-fluoroindole-2,3-dione
CID 64996249
1-[(E)-but-2-enyl]-5-fluoro-7-methylindole-2,3-dione
CID 106893650
5-fluoro-7-methyl-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 106893809
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
CID 64994842
5-fluoro-7-methyl-1-[(2-methylphenyl)methyl]indole-2,3-dione
CID 106893652
1-[2-(bromomethyl)-3,3-dimethylbutyl]-5,7-dimethylindole-2,3-dione
CID 65014400
5-fluoro-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]indole-2,3-dione
CID 106893794

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione (CID 106893513) is 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione is Cc1cc(F)cc2c1N(CC(C)CBr)C(=O)C2=O.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione?
The InChIKey is YIUOXEXNABLIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-7(5-14)6-16-11-8(2)3-9(15)4-10(11)12(17)13(16)18/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione?
1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione has a molecular weight of 314.15 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-5-fluoro-7-methylindole-2,3-dione is sourced from PubChem (CID 106893513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).