4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

C27H26FN3O3 — CID 72538984

IUPAC4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
SMILESCN1CCCCC1CNC(=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)o2)cc1
InChIInChI=1S/C27H26FN3O3/c1-31-13-3-2-4-20(31)16-29-26(32)18-7-5-17(6-8-18)25-12-10-21(34-25)15-23-22-14-19(28)9-11-24(22)30-27(23)33/h5-12,14-15,20H,2-4,13,16H2,1H3,(H,29,32)(H,30,33)
InChIKeyPERFVIDPOVZXNC-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.79
Rot. Bonds5

About 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide (PubChem CID 72538984) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
PubChem CID72538984
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
SMILESCN1CCCCC1CNC(=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)o2)cc1
InChIInChI=1S/C27H26FN3O3/c1-31-13-3-2-4-20(31)16-29-26(32)18-7-5-17(6-8-18)25-12-10-21(34-25)15-23-22-14-19(28)9-11-24(22)30-27(23)33/h5-12,14-15,20H,2-4,13,16H2,1H3,(H,29,32)(H,30,33)
InChIKeyPERFVIDPOVZXNC-UHFFFAOYSA-N
XLogP4.79
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538998
N-[(1-methylpiperidin-2-yl)methyl]-3-[5-[(E)-[2-oxo-5-(trifluoromethyl)-1H-indol-3-ylidene]methyl]furan-2-yl]benzamide
CID 59190311
4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190154
(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 158833492
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
(3E)-3-[[5-[3-(2-cyclopropylacetyl)phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 159676343
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
CID 59190145
2-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(1-methylpiperidin-3-yl)benzamide
CID 72538946
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
(3Z)-3-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 71511474
methyl 2-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 59190215

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The IUPAC name of 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide (CID 72538984) is 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The canonical SMILES for 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide is CN1CCCCC1CNC(=O)c1ccc(-c2ccc(C=C3C(=O)Nc4ccc(F)cc43)o2)cc1.
What is the InChIKey of 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The InChIKey is PERFVIDPOVZXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-31-13-3-2-4-20(31)16-29-26(32)18-7-5-17(6-8-18)25-12-10-21(34-25)15-23-22-14-19(28)9-11-24(22)30-27(23)33/h5-12,14-15,20H,2-4,13,16H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide has a molecular weight of 459.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide is sourced from PubChem (CID 72538984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).