4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

C₂₃H₂₂FIN₄O₅S — CID 155040675

About 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 155040675) has the molecular formula C₂₃H₂₂FIN₄O₅S and a molecular weight of 612.42 g/mol. Its IUPAC name is 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 155040675
• Molecular Formula: C₂₃H₂₂FIN₄O₅S
• Molecular Weight: 612.42 g/mol
• Exact Mass: 612.03
• IUPAC Name: 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: CCS(=O)(=O)N1CCc2cc(Oc3cc(=O)n(C)c(Nc4ccc(I)cc4F)c3C(N)=O)ccc21
• InChI: InChI=1S/C23H22FIN4O5S/c1-3-35(32,33)29-9-8-13-10-15(5-7-18(13)29)34-19-12-20(30)28(2)23(21(19)22(26)31)27-17-6-4-14(25)11-16(17)24/h4-7,10-12,27H,3,8-9H2,1-2H3,(H2,26,31)
• InChIKey: PZGULYGEEPNVLS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.42
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 155040675) is 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is CCS(=O)(=O)N1CCc2cc(Oc3cc(=O)n(C)c(Nc4ccc(I)cc4F)c3C(N)=O)ccc21.

What is the InChIKey of 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is PZGULYGEEPNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FIN4O5S/c1-3-35(32,33)29-9-8-13-10-15(5-7-18(13)29)34-19-12-20(30)28(2)23(21(19)22(26)31)27-17-6-4-14(25)11-16(17)24/h4-7,10-12,27H,3,8-9H2,1-2H3,(H2,26,31).

What are the key properties of 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?

4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 612.42 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)oxy]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 155040675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155040675 — identifiers, structure, computed properties (public domain)

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