4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile

C22H18F3N5O2 — CID 45268526

IUPAC4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)14-32-28-20-15-7-1-3-9-17(15)30(21(20)31)13-19-27-16-8-2-4-10-18(16)29(19)12-6-5-11-26/h1-4,7-10H,5-6,12-14H2/b28-20+
InChIKeyZBIFHEQJLPRYHG-VFCFBJKWSA-N
MW441.41 g/mol
LogP4.17
Rot. Bonds7

About 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile

4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 45268526) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile
PubChem CID45268526
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile
SMILESN#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)14-32-28-20-15-7-1-3-9-17(15)30(21(20)31)13-19-27-16-8-2-4-10-18(16)29(19)12-6-5-11-26/h1-4,7-10H,5-6,12-14H2/b28-20+
InChIKeyZBIFHEQJLPRYHG-VFCFBJKWSA-N
XLogP4.17
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 45268526) is 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile is N#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is ZBIFHEQJLPRYHG-VFCFBJKWSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)14-32-28-20-15-7-1-3-9-17(15)30(21(20)31)13-19-27-16-8-2-4-10-18(16)29(19)12-6-5-11-26/h1-4,7-10H,5-6,12-14H2/b28-20+.
What are the key properties of 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 441.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)indol-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 45268526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).