1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one

C20H16BrF3N4O — CID 166172593

IUPAC1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)n1c(NCc2c[nH]c3ccc(Br)cc23)nc2ccccc21
InChIInChI=1S/C20H16BrF3N4O/c21-13-5-6-15-14(9-13)12(10-25-15)11-26-19-27-16-3-1-2-4-17(16)28(19)18(29)7-8-20(22,23)24/h1-6,9-10,25H,7-8,11H2,(H,26,27)
InChIKeyVMGOUPQIBWMZPG-UHFFFAOYSA-N
MW465.27 g/mol
LogP5.87
Rot. Bonds5

About 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one

1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 166172593) has the molecular formula C20H16BrF3N4O and a molecular weight of 465.27 g/mol. Its IUPAC name is 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID166172593
Molecular FormulaC20H16BrF3N4O
Molecular Weight465.27 g/mol
Exact Mass464.05
IUPAC Name1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)n1c(NCc2c[nH]c3ccc(Br)cc23)nc2ccccc21
InChIInChI=1S/C20H16BrF3N4O/c21-13-5-6-15-14(9-13)12(10-25-15)11-26-19-27-16-3-1-2-4-17(16)28(19)18(29)7-8-20(22,23)24/h1-6,9-10,25H,7-8,11H2,(H,26,27)
InChIKeyVMGOUPQIBWMZPG-UHFFFAOYSA-N
XLogP5.87
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.27
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one (CID 166172593) is 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one is O=C(CCC(F)(F)F)n1c(NCc2c[nH]c3ccc(Br)cc23)nc2ccccc21.
What is the InChIKey of 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is VMGOUPQIBWMZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF3N4O/c21-13-5-6-15-14(9-13)12(10-25-15)11-26-19-27-16-3-1-2-4-17(16)28(19)18(29)7-8-20(22,23)24/h1-6,9-10,25H,7-8,11H2,(H,26,27).
What are the key properties of 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one?
1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 465.27 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-bromo-1H-indol-3-yl)methylamino]benzimidazol-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 166172593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).