4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile

C20H12ClFN4O2 — CID 176825685

IUPAC4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(O)c(/C=C3\C=Nc4c3ccc(Cl)c4F)[nH]c2=O)cc1
InChIInChI=1S/C20H12ClFN4O2/c21-15-6-5-14-13(9-24-18(14)17(15)22)7-16-19(27)26(20(28)25-16)10-12-3-1-11(8-23)2-4-12/h1-7,9,27H,10H2,(H,25,28)/b13-7+
InChIKeyLFTCQKSLIANEKA-NTUHNPAUSA-N
MW394.79 g/mol
LogP3.85
Rot. Bonds3

About 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile

4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile (PubChem CID 176825685) has the molecular formula C20H12ClFN4O2 and a molecular weight of 394.79 g/mol. Its IUPAC name is 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile
PubChem CID176825685
Molecular FormulaC20H12ClFN4O2
Molecular Weight394.79 g/mol
Exact Mass394.06
IUPAC Name4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(O)c(/C=C3\C=Nc4c3ccc(Cl)c4F)[nH]c2=O)cc1
InChIInChI=1S/C20H12ClFN4O2/c21-15-6-5-14-13(9-24-18(14)17(15)22)7-16-19(27)26(20(28)25-16)10-12-3-1-11(8-23)2-4-12/h1-7,9,27H,10H2,(H,25,28)/b13-7+
InChIKeyLFTCQKSLIANEKA-NTUHNPAUSA-N
XLogP3.85
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile (CID 176825685) is 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile is N#Cc1ccc(Cn2c(O)c(/C=C3\C=Nc4c3ccc(Cl)c4F)[nH]c2=O)cc1.
What is the InChIKey of 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile?
The InChIKey is LFTCQKSLIANEKA-NTUHNPAUSA-N. The full InChI is InChI=1S/C20H12ClFN4O2/c21-15-6-5-14-13(9-24-18(14)17(15)22)7-16-19(27)26(20(28)25-16)10-12-3-1-11(8-23)2-4-12/h1-7,9,27H,10H2,(H,25,28)/b13-7+.
What are the key properties of 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile?
4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile has a molecular weight of 394.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(Z)-(6-chloro-7-fluoroindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 176825685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).