2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione

C27H24N2O2 — CID 127050343

IUPAC2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione
SMILESCc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C27H24N2O2/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)22-12-8-20(9-13-22)18-25-26(30)23-4-2-3-5-24(23)27(25)31/h2-13,18H,14-17H2,1H3
InChIKeyIAJXDQINNGAKBZ-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.78
Rot. Bonds3

About 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione

2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione (PubChem CID 127050343) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione
PubChem CID127050343
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione
SMILESCc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C27H24N2O2/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)22-12-8-20(9-13-22)18-25-26(30)23-4-2-3-5-24(23)27(25)31/h2-13,18H,14-17H2,1H3
InChIKeyIAJXDQINNGAKBZ-UHFFFAOYSA-N
XLogP4.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

Analyze 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-(4-(Dimethylamino)benzylidene)-1-indanone
CID 5388521
Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313
2-((4-(Dimethylamino)phenyl)methylene)-1H-indene-1,3(2H)-dione
CID 89546
GNF-Pf-4576
CID 2833933
2-(1,4-Diazabicyclo[3.2.2]non-4-yl)-fluoren-9-one
CID 11601914
1-[4-(4-Benzylpiperazin-1-yl)phenyl]ethanone
CID 757808
1H-Indene-1,3(2H)-dione, 2-[[4-(dimethylamino)phenyl]methyl]-
CID 699509
2-((4-(4-Fluorophenyl)piperazinyl)ethylidene)indane-1,3-dione
CID 1490906
1-[4-(4-Benzoylpiperazin-1-yl)phenyl]ethanone
CID 1245188
2,7-Bis-(4-methylpiperazin-1-yl)-fluoren-9-one
CID 57403295
2-[[4-[2-[4-(4-Acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469809
2-(4-Dimethylaminophenyl)-1,3-indandione
CID 622184

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione (CID 127050343) is 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione is Cc1ccc(N2CCN(c3ccc(C=C4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione?
The InChIKey is IAJXDQINNGAKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-19-6-10-21(11-7-19)28-14-16-29(17-15-28)22-12-8-20(9-13-22)18-25-26(30)23-4-2-3-5-24(23)27(25)31/h2-13,18H,14-17H2,1H3.
What are the key properties of 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione?
2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione has a molecular weight of 408.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(4-methylphenyl)piperazin-1-yl]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 127050343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).