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

C13H9BrFN3O2 — CID 61355777

IUPAC7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
SMILESCn1ccnc1CN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C13H9BrFN3O2/c1-17-3-2-16-10(17)6-18-11-8(12(19)13(18)20)4-7(15)5-9(11)14/h2-5H,6H2,1H3
InChIKeyLYPBEYVBVLNSNE-UHFFFAOYSA-N
MW338.14 g/mol
LogP2.05
Rot. Bonds2

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

7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione (PubChem CID 61355777) has the molecular formula C13H9BrFN3O2 and a molecular weight of 338.14 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
PubChem CID61355777
Molecular FormulaC13H9BrFN3O2
Molecular Weight338.14 g/mol
Exact Mass336.99
IUPAC Name7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione
SMILESCn1ccnc1CN1C(=O)C(=O)c2cc(F)cc(Br)c21
InChIInChI=1S/C13H9BrFN3O2/c1-17-3-2-16-10(17)6-18-11-8(12(19)13(18)20)4-7(15)5-9(11)14/h2-5H,6H2,1H3
InChIKeyLYPBEYVBVLNSNE-UHFFFAOYSA-N
XLogP2.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 52.05
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-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione (CID 61355777) is 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione is Cn1ccnc1CN1C(=O)C(=O)c2cc(F)cc(Br)c21.
What is the InChIKey of 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
The InChIKey is LYPBEYVBVLNSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O2/c1-17-3-2-16-10(17)6-18-11-8(12(19)13(18)20)4-7(15)5-9(11)14/h2-5H,6H2,1H3.
What are the key properties of 7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione?
7-bromo-5-fluoro-1-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione has a molecular weight of 338.14 g/mol, XLogP of 2.05, 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-[(1-methylimidazol-2-yl)methyl]indole-2,3-dione is sourced from PubChem (CID 61355777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).