4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile

C22H20N2O — CID 23852183

IUPAC4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile
SMILESCC(C)(C)c1ccc(C=CC(C#N)=C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C22H20N2O/c1-22(2,3)17-12-9-15(10-13-17)8-11-16(14-23)20-18-6-4-5-7-19(18)24-21(20)25/h4-13H,1-3H3,(H,24,25)
InChIKeyXDIGYBYLRFEXSN-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.93
Rot. Bonds2

About 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile

4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile (PubChem CID 23852183) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile
PubChem CID23852183
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile
SMILESCC(C)(C)c1ccc(C=CC(C#N)=C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C22H20N2O/c1-22(2,3)17-12-9-15(10-13-17)8-11-16(14-23)20-18-6-4-5-7-19(18)24-21(20)25/h4-13H,1-3H3,(H,24,25)
InChIKeyXDIGYBYLRFEXSN-UHFFFAOYSA-N
XLogP4.93
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(E)-1-phenylhept-1-en-3-ylidene]-1H-indol-2-one
CID 101447430
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-piperidin-1-ylpropanenitrile
CID 4031439
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(E)-3-(4-tert-butylphenyl)-N-(2-cyanophenyl)prop-2-enamide
CID 17164885
(2E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3-oxo-2-(2-oxo-1H-indol-3-ylidene)propanenitrile
CID 2321374
(3E)-3-(1-chloropropylidene)-1H-indol-2-one
CID 15208855
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
3-[(4-tert-butylphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4605716

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile (CID 23852183) is 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile is CC(C)(C)c1ccc(C=CC(C#N)=C2C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile?
The InChIKey is XDIGYBYLRFEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-22(2,3)17-12-9-15(10-13-17)8-11-16(14-23)20-18-6-4-5-7-19(18)24-21(20)25/h4-13H,1-3H3,(H,24,25).
What are the key properties of 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile?
4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile has a molecular weight of 328.42 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(2-oxo-1H-indol-3-ylidene)but-3-enenitrile is sourced from PubChem (CID 23852183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).