[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

C33H37ClFN3O — CID 118666822

About [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone

[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666822) has the molecular formula C33H37ClFN3O and a molecular weight of 546.13 g/mol. Its IUPAC name is [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
• PubChem CID: 118666822
• Molecular Formula: C33H37ClFN3O
• Molecular Weight: 546.13 g/mol
• Exact Mass: 545.26
• IUPAC Name: [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
• SMILES: Cc1c(C)n(CCCCl)c2ccc(Cc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12
• InChI: InChI=1S/C33H37ClFN3O/c1-24-25(2)38(15-4-14-34)32-12-9-28(23-31(24)32)21-27-5-3-6-29(22-27)33(39)37-19-17-36(18-20-37)16-13-26-7-10-30(35)11-8-26/h3,5-12,22-23H,4,13-21H2,1-2H3
• InChIKey: IQJBBMACGUZFNS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.13
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone (CID 118666822) is [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is Cc1c(C)n(CCCCl)c2ccc(Cc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12.

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

The InChIKey is IQJBBMACGUZFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN3O/c1-24-25(2)38(15-4-14-34)32-12-9-28(23-31(24)32)21-27-5-3-6-29(22-27)33(39)37-19-17-36(18-20-37)16-13-26-7-10-30(35)11-8-26/h3,5-12,22-23H,4,13-21H2,1-2H3.

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

[3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone has a molecular weight of 546.13 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1-(3-chloropropyl)-2,3-dimethylindol-5-yl]methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).