(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile

C21H16N2O — CID 6296082

IUPAC(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
SMILESC=CCn1cc(/C=C(\C#N)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2O/c1-2-12-23-15-18(19-10-6-7-11-20(19)23)13-17(14-22)21(24)16-8-4-3-5-9-16/h2-11,13,15H,1,12H2/b17-13+
InChIKeyWQGJIZABGWRGON-GHRIWEEISA-N
MW312.37 g/mol
LogP4.62
Rot. Bonds5

About (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile

(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile (PubChem CID 6296082) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
PubChem CID6296082
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
SMILESC=CCn1cc(/C=C(\C#N)C(=O)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H16N2O/c1-2-12-23-15-18(19-10-6-7-11-20(19)23)13-17(14-22)21(24)16-8-4-3-5-9-16/h2-11,13,15H,1,12H2/b17-13+
InChIKeyWQGJIZABGWRGON-GHRIWEEISA-N
XLogP4.62
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 126379612
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(Z)-2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 1142347
2-[3-[2-cyano-3-oxo-3-(N-prop-2-enylanilino)prop-1-enyl]indol-1-yl]acetic acid
CID 67274317
2-cyano-N-[(1-prop-2-enylindol-3-yl)methylideneamino]acetamide
CID 962771
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(1-prop-2-enylindol-3-yl)prop-2-enamide
CID 17370849
2-[3-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 126202222
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 974336

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile (CID 6296082) is (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile is C=CCn1cc(/C=C(\C#N)C(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
The InChIKey is WQGJIZABGWRGON-GHRIWEEISA-N. The full InChI is InChI=1S/C21H16N2O/c1-2-12-23-15-18(19-10-6-7-11-20(19)23)13-17(14-22)21(24)16-8-4-3-5-9-16/h2-11,13,15H,1,12H2/b17-13+.
What are the key properties of (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile has a molecular weight of 312.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 6296082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).