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

C25H18N2O — CID 21381991

IUPAC(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H18N2O/c26-16-21(25(28)20-11-5-2-6-12-20)15-22-18-27(17-19-9-3-1-4-10-19)24-14-8-7-13-23(22)24/h1-15,18H,17H2/b21-15+
InChIKeyPABUYSQNQNIVPZ-RCCKNPSSSA-N
MW362.43 g/mol
LogP5.48
Rot. Bonds5

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

(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile (PubChem CID 21381991) has the molecular formula C25H18N2O and a molecular weight of 362.43 g/mol. Its IUPAC name is (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
PubChem CID21381991
Molecular FormulaC25H18N2O
Molecular Weight362.43 g/mol
Exact Mass362.14
IUPAC Name(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H18N2O/c26-16-21(25(28)20-11-5-2-6-12-20)15-22-18-27(17-19-9-3-1-4-10-19)24-14-8-7-13-23(22)24/h1-15,18H,17H2/b21-15+
InChIKeyPABUYSQNQNIVPZ-RCCKNPSSSA-N
XLogP5.48
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
prop-2-enyl 3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoate
CID 3249043
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 6117816
(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
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381695

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile (CID 21381991) is (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile?
The InChIKey is PABUYSQNQNIVPZ-RCCKNPSSSA-N. The full InChI is InChI=1S/C25H18N2O/c26-16-21(25(28)20-11-5-2-6-12-20)15-22-18-27(17-19-9-3-1-4-10-19)24-14-8-7-13-23(22)24/h1-15,18H,17H2/b21-15+.
What are the key properties of (E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile?
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile has a molecular weight of 362.43 g/mol, XLogP of 5.48, 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-benzylindol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 21381991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).