4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

C₂₂H₂₁Cl₂N₃O₄ — CID 155517974

About 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide

4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (PubChem CID 155517974) has the molecular formula C₂₂H₂₁Cl₂N₃O₄ and a molecular weight of 462.33 g/mol. Its IUPAC name is 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
• PubChem CID: 155517974
• Molecular Formula: C₂₂H₂₁Cl₂N₃O₄
• Molecular Weight: 462.33 g/mol
• Exact Mass: 461.09
• IUPAC Name: 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide
• SMILES: CONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1
• InChI: InChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: PLXFEKXUZHVCCT-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.33
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?

The IUPAC name of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide (CID 155517974) is 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide.

What is the SMILES notation for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?

The canonical SMILES for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is CONC(=O)Cc1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1.

What is the InChIKey of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?

The InChIKey is PLXFEKXUZHVCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-27-17-8-7-16(23)20(24)15(17)10-18(27)21(29)25-22(11-31-12-22)14-5-3-13(4-6-14)9-19(28)26-30-2/h3-8,10H,9,11-12H2,1-2H3,(H,25,29)(H,26,28).

What are the key properties of 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide?

4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide has a molecular weight of 462.33 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[3-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]oxetan-3-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 155517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517974 — identifiers, structure, computed properties (public domain)

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