[1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

C₂₂H₂₁FN₂O₂ — CID 71595667

About [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone

[1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (PubChem CID 71595667) has the molecular formula C₂₂H₂₁FN₂O₂ and a molecular weight of 364.42 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
• PubChem CID: 71595667
• Molecular Formula: C₂₂H₂₁FN₂O₂
• Molecular Weight: 364.42 g/mol
• Exact Mass: 364.16
• IUPAC Name: [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone
• SMILES: C=C(O)C1CCCN1C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12
• InChI: InChI=1S/C22H21FN2O2/c1-15(26)20-7-4-12-25(20)22(27)19-14-24(21-6-3-2-5-18(19)21)13-16-8-10-17(23)11-9-16/h2-3,5-6,8-11,14,20,26H,1,4,7,12-13H2
• InChIKey: UULHUUDVJOHIFX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.42
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone (CID 71595667) is [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is C=C(O)C1CCCN1C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12.

What is the InChIKey of [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?

The InChIKey is UULHUUDVJOHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-15(26)20-7-4-12-25(20)22(27)19-14-24(21-6-3-2-5-18(19)21)13-16-8-10-17(23)11-9-16/h2-3,5-6,8-11,14,20,26H,1,4,7,12-13H2.

What are the key properties of [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone?

[1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone has a molecular weight of 364.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-fluorophenyl)methyl]indol-3-yl]-[2-(1-hydroxyethenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71595667 — identifiers, structure, computed properties (public domain)

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