[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid

C27H25BFNO5S — CID 142365718

About [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid

[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid (PubChem CID 142365718) has the molecular formula C27H25BFNO5S and a molecular weight of 505.38 g/mol. Its IUPAC name is [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
• PubChem CID: 142365718
• Molecular Formula: C27H25BFNO5S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 505.15
• IUPAC Name: [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid
• SMILES: CC1=C(CC(=O)NOCc2ccc(B(O)O)cc2)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1
• InChI: InChI=1S/C27H25BFNO5S/c1-17-24(13-18-5-10-22(11-6-18)36(2)34)23-12-9-21(29)14-26(23)25(17)15-27(31)30-35-16-19-3-7-20(8-4-19)28(32)33/h3-14,32-33H,15-16H2,1-2H3,(H,30,31)/b24-13+
• InChIKey: DDVOTCAQPXDMCV-ZMOGYAJESA-N
• XLogP: 3.21
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid?

The IUPAC name of [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid (CID 142365718) is [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid.

What is the SMILES notation for [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid?

The canonical SMILES for [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid is CC1=C(CC(=O)NOCc2ccc(B(O)O)cc2)c2cc(F)ccc2/C1=C/c1ccc(S(C)=O)cc1.

What is the InChIKey of [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid?

The InChIKey is DDVOTCAQPXDMCV-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H25BFNO5S/c1-17-24(13-18-5-10-22(11-6-18)36(2)34)23-12-9-21(29)14-26(23)25(17)15-27(31)30-35-16-19-3-7-20(8-4-19)28(32)33/h3-14,32-33H,15-16H2,1-2H3,(H,30,31)/b24-13+.

What are the key properties of [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid?

[4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid has a molecular weight of 505.38 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[(3E)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]amino]oxymethyl]phenyl]boronic acid is sourced from PubChem (CID 142365718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).