(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

C25H17ClN2O — CID 21381879

IUPAC(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H17ClN2O/c26-23-12-6-4-10-19(23)16-28-17-21(22-11-5-7-13-24(22)28)14-20(15-27)25(29)18-8-2-1-3-9-18/h1-14,17H,16H2/b20-14+
InChIKeyXLQRSQCJGJKOJS-XSFVSMFZSA-N
MW396.88 g/mol
LogP6.13
Rot. Bonds5

About (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile

(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 21381879) has the molecular formula C25H17ClN2O and a molecular weight of 396.88 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID21381879
Molecular FormulaC25H17ClN2O
Molecular Weight396.88 g/mol
Exact Mass396.10
IUPAC Name(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C25H17ClN2O/c26-23-12-6-4-10-19(23)16-28-17-21(22-11-5-7-13-24(22)28)14-20(15-27)25(29)18-8-2-1-3-9-18/h1-14,17H,16H2/b20-14+
InChIKeyXLQRSQCJGJKOJS-XSFVSMFZSA-N
XLogP6.13
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 56.13
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

2-[[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]indol-1-yl]methyl]benzonitrile
CID 21381953
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(Z)-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235881
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644
(E)-2-benzoyl-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 6296082
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 51064390
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
CID 2982472
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
3-(1-benzylindol-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyanoprop-2-enamide
CID 3790731

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 21381879) is (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is N#C/C(=C\c1cn(Cc2ccccc2Cl)c2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is XLQRSQCJGJKOJS-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H17ClN2O/c26-23-12-6-4-10-19(23)16-28-17-21(22-11-5-7-13-24(22)28)14-20(15-27)25(29)18-8-2-1-3-9-18/h1-14,17H,16H2/b20-14+.
What are the key properties of (E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 396.88 g/mol, XLogP of 6.13, 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-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 21381879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).