7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione

C13H8BrFN2O2S — CID 61354627

IUPAC7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cs1
InChIInChI=1S/C13H8BrFN2O2S/c1-6-16-8(5-20-6)4-17-11-9(12(18)13(17)19)2-7(15)3-10(11)14/h2-3,5H,4H2,1H3
InChIKeyHZRFNONCVUEIRP-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.08
Rot. Bonds2

About 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione

7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione (PubChem CID 61354627) has the molecular formula C13H8BrFN2O2S and a molecular weight of 355.19 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
PubChem CID61354627
Molecular FormulaC13H8BrFN2O2S
Molecular Weight355.19 g/mol
Exact Mass353.95
IUPAC Name7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione
SMILESCc1nc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cs1
InChIInChI=1S/C13H8BrFN2O2S/c1-6-16-8(5-20-6)4-17-11-9(12(18)13(17)19)2-7(15)3-10(11)14/h2-3,5H,4H2,1H3
InChIKeyHZRFNONCVUEIRP-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione (CID 61354627) is 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione is Cc1nc(CN2C(=O)C(=O)c3cc(F)cc(Br)c32)cs1.
What is the InChIKey of 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
The InChIKey is HZRFNONCVUEIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O2S/c1-6-16-8(5-20-6)4-17-11-9(12(18)13(17)19)2-7(15)3-10(11)14/h2-3,5H,4H2,1H3.
What are the key properties of 7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione?
7-bromo-5-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione has a molecular weight of 355.19 g/mol, XLogP of 3.08, 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-[(2-methyl-1,3-thiazol-4-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 61354627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).