3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile

C21H15N3O2 — CID 164681180

IUPAC3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile
SMILESN#CC(=C=N)C1(CC(=O)/C=C/c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H15N3O2/c22-13-16(14-23)21(18-8-4-5-9-19(18)24-20(21)26)12-17(25)11-10-15-6-2-1-3-7-15/h1-11,22H,12H2,(H,24,26)/b11-10+
InChIKeyKQHFSTQWHGNOFS-ZHACJKMWSA-N
MW341.37 g/mol
LogP3.25
Rot. Bonds5

About 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile

3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile (PubChem CID 164681180) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile
PubChem CID164681180
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile
SMILESN#CC(=C=N)C1(CC(=O)/C=C/c2ccccc2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H15N3O2/c22-13-16(14-23)21(18-8-4-5-9-19(18)24-20(21)26)12-17(25)11-10-15-6-2-1-3-7-15/h1-11,22H,12H2,(H,24,26)/b11-10+
InChIKeyKQHFSTQWHGNOFS-ZHACJKMWSA-N
XLogP3.25
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile?
The IUPAC name of 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile (CID 164681180) is 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile?
The canonical SMILES for 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile is N#CC(=C=N)C1(CC(=O)/C=C/c2ccccc2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile?
The InChIKey is KQHFSTQWHGNOFS-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15N3O2/c22-13-16(14-23)21(18-8-4-5-9-19(18)24-20(21)26)12-17(25)11-10-15-6-2-1-3-7-15/h1-11,22H,12H2,(H,24,26)/b11-10+.
What are the key properties of 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile?
3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile has a molecular weight of 341.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-[2-oxo-3-[(E)-2-oxo-4-phenylbut-3-enyl]-1H-indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 164681180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).