2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione

C24H24N2O2 — CID 3744591

IUPAC2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O2/c1-18(22-23(27)20-11-5-6-12-21(20)24(22)28)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3
InChIKeyYMYJGJWXEKRWHJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.67
Rot. Bonds4

About 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione

2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione (PubChem CID 3744591) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione
PubChem CID3744591
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione
SMILESCC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2O2/c1-18(22-23(27)20-11-5-6-12-21(20)24(22)28)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3
InChIKeyYMYJGJWXEKRWHJ-UHFFFAOYSA-N
XLogP3.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-[(2R)-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 2301572
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]fluoren-9-one
CID 23855199
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
2,2-diphenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2838766
N-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]propane-1-sulfonamide
CID 112994586
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
N-(4-acetamidophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 108990296

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione?
The IUPAC name of 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione (CID 3744591) is 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione is CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione?
The InChIKey is YMYJGJWXEKRWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-18(22-23(27)20-11-5-6-12-21(20)24(22)28)26-16-14-25(15-17-26)13-7-10-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3.
What are the key properties of 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione?
2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione has a molecular weight of 372.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethylidene]indene-1,3-dione is sourced from PubChem (CID 3744591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).