1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one

C₂₇H₂₅N₃O₂ — CID 155531721

About 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155531721) has the molecular formula C₂₇H₂₅N₃O₂ and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 155531721
• Molecular Formula: C₂₇H₂₅N₃O₂
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.19
• IUPAC Name: 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1
• InChI: InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1
• InChIKey: WLAFBYGAHKPYGK-OAQYLSRUSA-N
• XLogP: 5.85
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155531721) is 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3ccccc32)C1.

What is the InChIKey of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WLAFBYGAHKPYGK-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25N3O2/c1-2-26(31)29-18-8-9-21(19-29)30-25-13-7-6-12-24(25)27(28-30)20-14-16-23(17-15-20)32-22-10-4-3-5-11-22/h2-7,10-17,21H,1,8-9,18-19H2/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 423.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-(4-phenoxyphenyl)indazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155531721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155531721 — identifiers, structure, computed properties (public domain)

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