(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

C27H26N2O5 — CID 134142133

IUPAC(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(C(=O)c4ccoc4)CC3)cc1)C2
InChIInChI=1S/C27H26N2O5/c1-32-24-15-20-14-21(26(30)23(20)16-25(24)33-2)13-18-3-5-22(6-4-18)28-8-10-29(11-9-28)27(31)19-7-12-34-17-19/h3-7,12-13,15-17H,8-11,14H2,1-2H3/b21-13+
InChIKeyCLLAPNVNWRFKIB-FYJGNVAPSA-N
MW458.51 g/mol
LogP4.08
Rot. Bonds5

About (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 134142133) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID134142133
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(C(=O)c4ccoc4)CC3)cc1)C2
InChIInChI=1S/C27H26N2O5/c1-32-24-15-20-14-21(26(30)23(20)16-25(24)33-2)13-18-3-5-22(6-4-18)28-8-10-29(11-9-28)27(31)19-7-12-34-17-19/h3-7,12-13,15-17H,8-11,14H2,1-2H3/b21-13+
InChIKeyCLLAPNVNWRFKIB-FYJGNVAPSA-N
XLogP4.08
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(furan-3-yl)methanone
CID 56819357
(2Z)-6-methoxy-2-[[4-(4-phenylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 134130901
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 176732475
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(6E)-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 171349206
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
furan-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048919
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 32528733
5-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3H-inden-1-one
CID 178159387
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 1-(furan-3-carbonyl)piperidine-4-carboxylate
CID 87011743

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 134142133) is (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(C(=O)c4ccoc4)CC3)cc1)C2.
What is the InChIKey of (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is CLLAPNVNWRFKIB-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-24-15-20-14-21(26(30)23(20)16-25(24)33-2)13-18-3-5-22(6-4-18)28-8-10-29(11-9-28)27(31)19-7-12-34-17-19/h3-7,12-13,15-17H,8-11,14H2,1-2H3/b21-13+.
What are the key properties of (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
(2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 458.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(furan-3-carbonyl)piperazin-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 134142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).