3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

C27H26FN3O3 — CID 72538998

IUPAC3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
SMILESCN1CCCCC1CNC(=O)c1cccc(-c2ccc(C=C3C(=O)Nc4cc(F)ccc43)o2)c1
InChIInChI=1S/C27H26FN3O3/c1-31-12-3-2-7-20(31)16-29-26(32)18-6-4-5-17(13-18)25-11-9-21(34-25)15-23-22-10-8-19(28)14-24(22)30-27(23)33/h4-6,8-11,13-15,20H,2-3,7,12,16H2,1H3,(H,29,32)(H,30,33)
InChIKeySYINKBNOXZAXKN-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.79
Rot. Bonds5

About 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide

3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide (PubChem CID 72538998) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
PubChem CID72538998
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
SMILESCN1CCCCC1CNC(=O)c1cccc(-c2ccc(C=C3C(=O)Nc4cc(F)ccc43)o2)c1
InChIInChI=1S/C27H26FN3O3/c1-31-12-3-2-7-20(31)16-29-26(32)18-6-4-5-17(13-18)25-11-9-21(34-25)15-23-22-10-8-19(28)14-24(22)30-27(23)33/h4-6,8-11,13-15,20H,2-3,7,12,16H2,1H3,(H,29,32)(H,30,33)
InChIKeySYINKBNOXZAXKN-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

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-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 72538984
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
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
3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
CID 59190145
(3E)-3-[[5-[3-(2-cyclopropylacetyl)phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 159676343
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
4-[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 72538950
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 59190107
(3E)-3-[[5-[4-[3-(1-ethylpyrrolidin-2-yl)propanoyl]phenyl]furan-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 158833492
cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 50887798
2-chloro-5-[5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 59190177

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The IUPAC name of 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide (CID 72538998) is 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide is CN1CCCCC1CNC(=O)c1cccc(-c2ccc(C=C3C(=O)Nc4cc(F)ccc43)o2)c1.
What is the InChIKey of 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
The InChIKey is SYINKBNOXZAXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-31-12-3-2-7-20(31)16-29-26(32)18-6-4-5-17(13-18)25-11-9-21(34-25)15-23-22-10-8-19(28)14-24(22)30-27(23)33/h4-6,8-11,13-15,20H,2-3,7,12,16H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide?
3-[5-[(6-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 3-[5-[(6-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(1-methylpiperidin-2-yl)methyl]benzamide is sourced from PubChem (CID 72538998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).