2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile

C19H14N4O — CID 135474898

IUPAC2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile
SMILESCCn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21
InChIInChI=1S/C19H14N4O/c1-2-23-16-10-6-3-7-12(16)17(19(23)24)13(11-20)18-21-14-8-4-5-9-15(14)22-18/h3-10,24H,2H2,1H3
InChIKeyHSAHYKZMXPOACZ-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.51
Rot. Bonds2

About 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile

2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile (PubChem CID 135474898) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile
PubChem CID135474898
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile
SMILESCCn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21
InChIInChI=1S/C19H14N4O/c1-2-23-16-10-6-3-7-12(16)17(19(23)24)13(11-20)18-21-14-8-4-5-9-15(14)22-18/h3-10,24H,2H2,1H3
InChIKeyHSAHYKZMXPOACZ-UHFFFAOYSA-N
XLogP2.51
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile?
The IUPAC name of 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile (CID 135474898) is 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile.
What is the SMILES notation for 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile?
The canonical SMILES for 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile is CCn1c(O)c(C(C#N)=C2N=c3ccccc3=N2)c2ccccc21.
What is the InChIKey of 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile?
The InChIKey is HSAHYKZMXPOACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c1-2-23-16-10-6-3-7-12(16)17(19(23)24)13(11-20)18-21-14-8-4-5-9-15(14)22-18/h3-10,24H,2H2,1H3.
What are the key properties of 2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile?
2-(benzimidazol-2-ylidene)-2-(1-ethyl-2-hydroxyindol-3-yl)acetonitrile has a molecular weight of 314.35 g/mol, XLogP of 2.51, 2 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-ethyl-2-hydroxyindol-3-yl)acetonitrile is sourced from PubChem (CID 135474898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).