2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile

C24H15FN4O — CID 135451180

IUPAC2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile
SMILESN#CC(=C1N=c2ccccc2=N1)c1c(O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C24H15FN4O/c25-18-9-3-1-7-15(18)14-29-21-12-6-2-8-16(21)22(24(29)30)17(13-26)23-27-19-10-4-5-11-20(19)28-23/h1-12,30H,14H2
InChIKeyWQSBWLJQIQRPFL-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.68
Rot. Bonds3

About 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile

2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile (PubChem CID 135451180) has the molecular formula C24H15FN4O and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile
PubChem CID135451180
Molecular FormulaC24H15FN4O
Molecular Weight394.41 g/mol
Exact Mass394.12
IUPAC Name2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile
SMILESN#CC(=C1N=c2ccccc2=N1)c1c(O)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C24H15FN4O/c25-18-9-3-1-7-15(18)14-29-21-12-6-2-8-16(21)22(24(29)30)17(13-26)23-27-19-10-4-5-11-20(19)28-23/h1-12,30H,14H2
InChIKeyWQSBWLJQIQRPFL-UHFFFAOYSA-N
XLogP3.68
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

CID 3101769
CID 3101769
CID 11680777
CID 11680777
CID 135914543
CID 135914543
CID 135988940
CID 135988940
CID 135988997
CID 135988997
CID 135566392
CID 135566392
CID 767164
CID 767164
CID 878566
CID 878566
CID 44351077
CID 44351077
CID 136118703
CID 136118703
CID 136118704
CID 136118704
CID 136118707
CID 136118707

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile?
The IUPAC name of 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile (CID 135451180) is 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile?
The canonical SMILES for 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile is N#CC(=C1N=c2ccccc2=N1)c1c(O)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile?
The InChIKey is WQSBWLJQIQRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN4O/c25-18-9-3-1-7-15(18)14-29-21-12-6-2-8-16(21)22(24(29)30)17(13-26)23-27-19-10-4-5-11-20(19)28-23/h1-12,30H,14H2.
What are the key properties of 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile?
2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile has a molecular weight of 394.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-2-ylidene)-2-[1-[(2-fluorophenyl)methyl]-2-hydroxyindol-3-yl]acetonitrile is sourced from PubChem (CID 135451180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).