[3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone

C27H30FN3O — CID 18723513

About [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone

[3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone (PubChem CID 18723513) has the molecular formula C27H30FN3O and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone.

Molecular Properties

• Compound Name: [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
• PubChem CID: 18723513
• Molecular Formula: C27H30FN3O
• Molecular Weight: 431.56 g/mol
• Exact Mass: 431.24
• IUPAC Name: [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
• SMILES: C=CC1CN(C(=O)c2cccc3cc[nH]c23)CC1CN1CCC(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H30FN3O/c1-2-19-17-31(27(32)25-5-3-4-22-10-13-29-26(22)25)18-23(19)16-30-14-11-21(12-15-30)20-6-8-24(28)9-7-20/h2-10,13,19,21,23,29H,1,11-12,14-18H2
• InChIKey: YPQMBEHHPCRKIY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?

The IUPAC name of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone (CID 18723513) is [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone.

What is the SMILES notation for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?

The canonical SMILES for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone is C=CC1CN(C(=O)c2cccc3cc[nH]c23)CC1CN1CCC(c2ccc(F)cc2)CC1.

What is the InChIKey of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?

The InChIKey is YPQMBEHHPCRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-2-19-17-31(27(32)25-5-3-4-22-10-13-29-26(22)25)18-23(19)16-30-14-11-21(12-15-30)20-6-8-24(28)9-7-20/h2-10,13,19,21,23,29H,1,11-12,14-18H2.

What are the key properties of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?

[3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone has a molecular weight of 431.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone is sourced from PubChem (CID 18723513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).