7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione

C13H8BrF2N3O2 — CID 61356497

IUPAC7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2nccn2C(F)F)c2c(Br)cccc21
InChIInChI=1S/C13H8BrF2N3O2/c14-8-3-1-2-7-10(8)19(12(21)11(7)20)6-9-17-4-5-18(9)13(15)16/h1-5,13H,6H2
InChIKeyOFPADLQCFNHKIA-UHFFFAOYSA-N
MW356.13 g/mol
LogP2.77
Rot. Bonds3

About 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione

7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione (PubChem CID 61356497) has the molecular formula C13H8BrF2N3O2 and a molecular weight of 356.13 g/mol. Its IUPAC name is 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione
PubChem CID61356497
Molecular FormulaC13H8BrF2N3O2
Molecular Weight356.13 g/mol
Exact Mass354.98
IUPAC Name7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione
SMILESO=C1C(=O)N(Cc2nccn2C(F)F)c2c(Br)cccc21
InChIInChI=1S/C13H8BrF2N3O2/c14-8-3-1-2-7-10(8)19(12(21)11(7)20)6-9-17-4-5-18(9)13(15)16/h1-5,13H,6H2
InChIKeyOFPADLQCFNHKIA-UHFFFAOYSA-N
XLogP2.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 52.77
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-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione (CID 61356497) is 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione is O=C1C(=O)N(Cc2nccn2C(F)F)c2c(Br)cccc21.
What is the InChIKey of 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is OFPADLQCFNHKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3O2/c14-8-3-1-2-7-10(8)19(12(21)11(7)20)6-9-17-4-5-18(9)13(15)16/h1-5,13H,6H2.
What are the key properties of 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione?
7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 356.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[[1-(difluoromethyl)imidazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 61356497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).