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

C26H21FN4O3 — CID 70927321

IUPAC4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide
SMILESCC1CN=C(CNC(=O)c2ccc(-c3ccc(/C=C4/C(=O)Nc5ccc(F)cc54)o3)cc2)C=N1
InChIInChI=1S/C26H21FN4O3/c1-15-12-29-19(13-28-15)14-30-25(32)17-4-2-16(3-5-17)24-9-7-20(34-24)11-22-21-10-18(27)6-8-23(21)31-26(22)33/h2-11,13,15H,12,14H2,1H3,(H,30,32)(H,31,33)/b22-11+
InChIKeyNBBUQBOIAVTPKV-SSDVNMTOSA-N
MW456.48 g/mol
LogP4.22
Rot. Bonds5

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

4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide (PubChem CID 70927321) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide
PubChem CID70927321
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide
SMILESCC1CN=C(CNC(=O)c2ccc(-c3ccc(/C=C4/C(=O)Nc5ccc(F)cc54)o3)cc2)C=N1
InChIInChI=1S/C26H21FN4O3/c1-15-12-29-19(13-28-15)14-30-25(32)17-4-2-16(3-5-17)24-9-7-20(34-24)11-22-21-10-18(27)6-8-23(21)31-26(22)33/h2-11,13,15H,12,14H2,1H3,(H,30,32)(H,31,33)/b22-11+
InChIKeyNBBUQBOIAVTPKV-SSDVNMTOSA-N
XLogP4.22
TPSA96.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide?
The IUPAC name of 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide (CID 70927321) is 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide.
What is the SMILES notation for 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide?
The canonical SMILES for 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide is CC1CN=C(CNC(=O)c2ccc(-c3ccc(/C=C4/C(=O)Nc5ccc(F)cc54)o3)cc2)C=N1.
What is the InChIKey of 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide?
The InChIKey is NBBUQBOIAVTPKV-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-15-12-29-19(13-28-15)14-30-25(32)17-4-2-16(3-5-17)24-9-7-20(34-24)11-22-21-10-18(27)6-8-23(21)31-26(22)33/h2-11,13,15H,12,14H2,1H3,(H,30,32)(H,31,33)/b22-11+.
What are the key properties of 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide?
4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide has a molecular weight of 456.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]-N-[(2-methyl-2,3-dihydropyrazin-5-yl)methyl]benzamide is sourced from PubChem (CID 70927321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).