3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide

C27H26ClN3O4 — CID 72539080

IUPAC3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)o1
InChIInChI=1S/C27H26ClN3O4/c28-20-5-7-24-22(16-20)23(27(33)30-24)17-21-6-8-25(35-21)18-3-1-4-19(15-18)26(32)29-9-2-10-31-11-13-34-14-12-31/h1,3-8,15-17H,2,9-14H2,(H,29,32)(H,30,33)
InChIKeyXNPDCPZOARTUSG-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.54
Rot. Bonds7

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

3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 72539080) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
PubChem CID72539080
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)o1
InChIInChI=1S/C27H26ClN3O4/c28-20-5-7-24-22(16-20)23(27(33)30-24)17-21-6-8-25(35-21)18-3-1-4-19(15-18)26(32)29-9-2-10-31-11-13-34-14-12-31/h1,3-8,15-17H,2,9-14H2,(H,29,32)(H,30,33)
InChIKeyXNPDCPZOARTUSG-UHFFFAOYSA-N
XLogP4.54
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
methyl (3E)-2-oxo-3-[[5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]furan-2-yl]methylidene]-1H-indole-5-carboxylate
CID 59190203
3-[5-[(E)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-hydroxy-N-methylbenzamide
CID 143921870
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 72539067
(3Z)-5-chloro-3-[[5-[4-(2-morpholin-4-ylethoxy)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 59190140
5-chloro-3-[[5-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one;hydrochloride
CID 131706461
5-chloro-3-[[5-[3-(3-hydroxypiperidine-1-carbonyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 72539134
N-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-[5-[(E)-(5-iodo-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 70927308
(3E)-5-chloro-3-[[5-[3-(4-hydroxy-4-phenylbutanoyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 160890783
N-cyclopropyl-3-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzamide
CID 59190242
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-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(3-methylimidazol-4-yl)methyl]benzamide
CID 59190145

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide (CID 72539080) is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide.
What is the SMILES notation for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The canonical SMILES for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCCCN3CCOCC3)c2)o1.
What is the InChIKey of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
The InChIKey is XNPDCPZOARTUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c28-20-5-7-24-22(16-20)23(27(33)30-24)17-21-6-8-25(35-21)18-3-1-4-19(15-18)26(32)29-9-2-10-31-11-13-34-14-12-31/h1,3-8,15-17H,2,9-14H2,(H,29,32)(H,30,33).
What are the key properties of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide?
3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 491.98 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 72539080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).