prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate

C22H18N2O2 — CID 3249043

IUPACprop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H18N2O2/c1-2-12-26-22(25)18(14-23)13-19-16-24(15-17-8-4-3-5-9-17)21-11-7-6-10-20(19)21/h2-11,13,16H,1,12,15H2
InChIKeyUIZYCDJEGJIULT-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.33
Rot. Bonds6

About prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate

prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate (PubChem CID 3249043) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
PubChem CID3249043
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Nameprop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
SMILESC=CCOC(=O)C(C#N)=Cc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C22H18N2O2/c1-2-12-26-22(25)18(14-23)13-19-16-24(15-17-8-4-3-5-9-17)21-11-7-6-10-20(19)21/h2-11,13,16H,1,12,15H2
InChIKeyUIZYCDJEGJIULT-UHFFFAOYSA-N
XLogP4.33
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285831
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
ethyl (E)-2-cyano-3-[1-(2-phenoxyethyl)indol-3-yl]prop-2-enoate
CID 6186137

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate (CID 3249043) is prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate is C=CCOC(=O)C(C#N)=Cc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is UIZYCDJEGJIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-2-12-26-22(25)18(14-23)13-19-16-24(15-17-8-4-3-5-9-17)21-11-7-6-10-20(19)21/h2-11,13,16H,1,12,15H2.
What are the key properties of prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate?
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 342.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 3249043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).