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

C26H18ClN3O3 — CID 72539067

IUPAC3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)o1
InChIInChI=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)
InChIKeyUGPDIEBFPRBXRF-UHFFFAOYSA-N
MW455.90 g/mol
LogP5.42
Rot. Bonds5

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 Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID72539067
Molecular FormulaC26H18ClN3O3
Molecular Weight455.90 g/mol
Exact Mass455.10
IUPAC Name3-[5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C1Nc2ccc(Cl)cc2C1=Cc1ccc(-c2cccc(C(=O)NCc3ccccn3)c2)o1
InChIInChI=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)
InChIKeyUGPDIEBFPRBXRF-UHFFFAOYSA-N
XLogP5.42
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 55.42
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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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).