(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile

C28H22N4O — CID 126393726

IUPAC(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)n1
InChIInChI=1S/C28H22N4O/c1-19-14-20(2)32(30-19)28(33)23(16-29)15-24-18-31(27-13-6-5-12-26(24)27)17-22-10-7-9-21-8-3-4-11-25(21)22/h3-15,18H,17H2,1-2H3/b23-15+
InChIKeyZPCHFGQMJYZSLT-HZHRSRAPSA-N
MW430.51 g/mol
LogP5.90
Rot. Bonds4

About (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile

(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile (PubChem CID 126393726) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
PubChem CID126393726
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)n1
InChIInChI=1S/C28H22N4O/c1-19-14-20(2)32(30-19)28(33)23(16-29)15-24-18-31(27-13-6-5-12-26(24)27)17-22-10-7-9-21-8-3-4-11-25(21)22/h3-15,18H,17H2,1-2H3/b23-15+
InChIKeyZPCHFGQMJYZSLT-HZHRSRAPSA-N
XLogP5.90
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
N-(3-chlorophenyl)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3970300
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
2-cyano-N-(4-methyl-2-nitrophenyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enamide
CID 3950428
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
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-2-cyano-N-(2-ethylphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 17270746
(2Z)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 51064390
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile (CID 126393726) is (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2cn(Cc3cccc4ccccc34)c3ccccc23)n1.
What is the InChIKey of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile?
The InChIKey is ZPCHFGQMJYZSLT-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H22N4O/c1-19-14-20(2)32(30-19)28(33)23(16-29)15-24-18-31(27-13-6-5-12-26(24)27)17-22-10-7-9-21-8-3-4-11-25(21)22/h3-15,18H,17H2,1-2H3/b23-15+.
What are the key properties of (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile?
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile has a molecular weight of 430.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126393726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).