7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione

C13H7BrFN3O2 — CID 62699569

IUPAC7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ncccn2)c2c(Br)cc(F)cc21
InChIInChI=1S/C13H7BrFN3O2/c14-9-5-7(15)4-8-11(9)18(13(20)12(8)19)6-10-16-2-1-3-17-10/h1-5H,6H2
InChIKeyWQWWDBSLEJBQMX-UHFFFAOYSA-N
MW336.12 g/mol
LogP2.11
Rot. Bonds2

About 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione

7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione (PubChem CID 62699569) has the molecular formula C13H7BrFN3O2 and a molecular weight of 336.12 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione
PubChem CID62699569
Molecular FormulaC13H7BrFN3O2
Molecular Weight336.12 g/mol
Exact Mass334.97
IUPAC Name7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2ncccn2)c2c(Br)cc(F)cc21
InChIInChI=1S/C13H7BrFN3O2/c14-9-5-7(15)4-8-11(9)18(13(20)12(8)19)6-10-16-2-1-3-17-10/h1-5H,6H2
InChIKeyWQWWDBSLEJBQMX-UHFFFAOYSA-N
XLogP2.11
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-1-[(2-bromophenyl)methyl]-5-fluoroindole-2,3-dione
CID 61356769
7-bromo-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2,3-dione
CID 61355779
7-bromo-1-(2-bromoethyl)-5-fluoroindole-2,3-dione
CID 61356601
7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
CID 61354776
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
7-bromo-5-fluoro-1-(3-oxobutyl)indole-2,3-dione
CID 62023663
7-bromo-5-fluoro-1-[(5-methyloxolan-2-yl)methyl]indole-2,3-dione
CID 103135050
7-bromo-5-fluoro-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]indole-2,3-dione
CID 61354780
7-bromo-1-[2-(bromomethyl)butyl]-5-fluoroindole-2,3-dione
CID 64994842
7-bromo-5-fluoro-1-(3-methoxy-3-methylbutyl)indole-2,3-dione
CID 103034134
2-(7-bromo-5-fluoro-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61355939

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione (CID 62699569) is 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione is O=C1C(=O)N(Cc2ncccn2)c2c(Br)cc(F)cc21.
What is the InChIKey of 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione?
The InChIKey is WQWWDBSLEJBQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O2/c14-9-5-7(15)4-8-11(9)18(13(20)12(8)19)6-10-16-2-1-3-17-10/h1-5H,6H2.
What are the key properties of 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione?
7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione has a molecular weight of 336.12 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-1-(pyrimidin-2-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 62699569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).