2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide

C22H21N3O2 — CID 23969256

IUPAC2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)C(C#N)=C1C(=O)N(C(C)C)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H21N3O2/c1-14(2)25-19-12-8-7-11-17(19)20(22(25)27)18(13-23)21(26)24-15(3)16-9-5-4-6-10-16/h4-12,14-15H,1-3H3,(H,24,26)
InChIKeyKWBDJBFBPCJJHO-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.60
Rot. Bonds4

About 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide

2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide (PubChem CID 23969256) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide
PubChem CID23969256
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide
SMILESCC(NC(=O)C(C#N)=C1C(=O)N(C(C)C)c2ccccc21)c1ccccc1
InChIInChI=1S/C22H21N3O2/c1-14(2)25-19-12-8-7-11-17(19)20(22(25)27)18(13-23)21(26)24-15(3)16-9-5-4-6-10-16/h4-12,14-15H,1-3H3,(H,24,26)
InChIKeyKWBDJBFBPCJJHO-UHFFFAOYSA-N
XLogP3.60
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
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

(2Z)-2-cyano-2-[4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875363
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
CID 4895499
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)propanamide
CID 2877850
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
2-cyano-2-fluoro-N-[(1S)-1-phenylethyl]acetamide
CID 101483881
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
(2Z)-2-cyano-2-[5-ethyl-4-oxo-3-(4-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-N-(1-phenylethyl)acetamide
CID 18875365
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
N-[(1R)-1-phenylethyl]-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975986

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide (CID 23969256) is 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide is CC(NC(=O)C(C#N)=C1C(=O)N(C(C)C)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide?
The InChIKey is KWBDJBFBPCJJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14(2)25-19-12-8-7-11-17(19)20(22(25)27)18(13-23)21(26)24-15(3)16-9-5-4-6-10-16/h4-12,14-15H,1-3H3,(H,24,26).
What are the key properties of 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide?
2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide has a molecular weight of 359.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(2-oxo-1-propan-2-ylindol-3-ylidene)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 23969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).