N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride

C25H22ClFN2O — CID 6507936

About N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride

N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride (PubChem CID 6507936) has the molecular formula C25H22ClFN2O and a molecular weight of 420.92 g/mol. Its IUPAC name is N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
• PubChem CID: 6507936
• Molecular Formula: C25H22ClFN2O
• Molecular Weight: 420.92 g/mol
• Exact Mass: 420.14
• IUPAC Name: N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
• SMILES: CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C/c1ccncc1.Cl
• InChI: InChI=1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13+
• InChIKey: KGXPDNOBLLACKL-PNAHYYPNSA-N
• XLogP: 5.68
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.92
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride?

The IUPAC name of N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride (CID 6507936) is N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride.

What is the SMILES notation for N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride?

The canonical SMILES for N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride is CC1=C(CC(=O)NCc2ccccc2)c2cc(F)ccc2/C1=C/c1ccncc1.Cl.

What is the InChIKey of N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride?

The InChIKey is KGXPDNOBLLACKL-PNAHYYPNSA-N. The full InChI is InChI=1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13+;.

What are the key properties of N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride?

N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3E)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 6507936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).