3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide

C26H18ClN3O3 — CID 72539067

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

3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 72539067) has the molecular formula C26H18ClN3O3 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 72539067
• Molecular Formula: C26H18ClN3O3
• Molecular Weight: 455.90 g/mol
• Exact Mass: 455.10
• IUPAC Name: 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)o1
• InChI: InChI=1S/C26H18ClN3O3/c27-18-7-9-23-21(13-18)22(26(32)30-23)14-20-8-10-24(33-20)16-4-3-5-17(12-16)25(31)29-15-19-6-1-2-11-28-19/h1-14H,15H2,(H,29,31)(H,30,32)
• InChIKey: UGPDIEBFPRBXRF-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.90
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 72539067) is 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide is O=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)o1.

What is the InChIKey of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is UGPDIEBFPRBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O3/c27-18-7-9-23-21(13-18)22(26(32)30-23)14-20-8-10-24(33-20)16-4-3-5-17(12-16)25(31)29-15-19-6-1-2-11-28-19/h1-14H,15H2,(H,29,31)(H,30,32).

What are the key properties of 3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide?

3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 455.90 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 72539067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).