[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

C30H32FN3O — CID 118666781

About [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666781) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 118666781
• Molecular Formula: C30H32FN3O
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.25
• IUPAC Name: [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
• SMILES: Cc1[nH]c2ccc(Cc3ccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)cc3)cc2c1C
• InChI: InChI=1S/C30H32FN3O/c1-21-22(2)32-29-12-7-25(20-28(21)29)19-24-3-8-26(9-4-24)30(35)34-17-15-33(16-18-34)14-13-23-5-10-27(31)11-6-23/h3-12,20,32H,13-19H2,1-2H3
• InChIKey: MDFPJUXNSBZOAF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 118666781) is [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is Cc1[nH]c2ccc(Cc3ccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)cc3)cc2c1C.

What is the InChIKey of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?

The InChIKey is MDFPJUXNSBZOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-21-22(2)32-29-12-7-25(20-28(21)29)19-24-3-8-26(9-4-24)30(35)34-17-15-33(16-18-34)14-13-23-5-10-27(31)11-6-23/h3-12,20,32H,13-19H2,1-2H3.

What are the key properties of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone?

[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 469.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).