2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

C26H24F3N3O2 — CID 143701037

About 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 143701037) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
• PubChem CID: 143701037
• Molecular Formula: C26H24F3N3O2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.18
• IUPAC Name: 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
• SMILES: [H]/N=C/c1cc(O[C@@H]2c3cc(F)ccc3N(C(=O)C(C)(C)F)[C@H]2C)ccc1Nc1ccc(F)cc1
• InChI: InChI=1S/C26H24F3N3O2/c1-15-24(21-13-18(28)6-11-23(21)32(15)25(33)26(2,3)29)34-20-9-10-22(16(12-20)14-30)31-19-7-4-17(27)5-8-19/h4-15,24,30-31H,1-3H3/b30-14+/t15-,24-/m0/s1
• InChIKey: SBTCPNAMSPJUOX-LSFWBOKRSA-N
• XLogP: 6.31
• TPSA: 65.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?

The IUPAC name of 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (CID 143701037) is 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is [H]/N=C/c1cc(O[C@@H]2c3cc(F)ccc3N(C(=O)C(C)(C)F)[C@H]2C)ccc1Nc1ccc(F)cc1.

What is the InChIKey of 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?

The InChIKey is SBTCPNAMSPJUOX-LSFWBOKRSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-15-24(21-13-18(28)6-11-23(21)32(15)25(33)26(2,3)29)34-20-9-10-22(16(12-20)14-30)31-19-7-4-17(27)5-8-19/h4-15,24,30-31H,1-3H3/b30-14+/t15-,24-/m0/s1.

What are the key properties of 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?

2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 467.49 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2S,3R)-5-fluoro-3-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 143701037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).