[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone

C33H40FN5O — CID 118666931

About [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone

[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone (PubChem CID 118666931) has the molecular formula C33H40FN5O and a molecular weight of 541.72 g/mol. Its IUPAC name is [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone
• PubChem CID: 118666931
• Molecular Formula: C33H40FN5O
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.32
• IUPAC Name: [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone
• SMILES: CN1CCN(CCCn2c3ccccc3c3cc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)ccc32)CC1
• InChI: InChI=1S/C33H40FN5O/c1-35-16-18-36(19-17-35)13-5-14-39-31-9-3-2-8-29(31)30-25-27(10-11-32(30)39)33(40)38-22-20-37(21-23-38)15-12-26-6-4-7-28(34)24-26/h2-4,6-11,24-25H,5,12-23H2,1H3
• InChIKey: BCQCAGZODYFANK-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 34.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone?

The IUPAC name of [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone (CID 118666931) is [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone.

What is the SMILES notation for [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone?

The canonical SMILES for [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone is CN1CCN(CCCn2c3ccccc3c3cc(C(=O)N4CCN(CCc5cccc(F)c5)CC4)ccc32)CC1.

What is the InChIKey of [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone?

The InChIKey is BCQCAGZODYFANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O/c1-35-16-18-36(19-17-35)13-5-14-39-31-9-3-2-8-29(31)30-25-27(10-11-32(30)39)33(40)38-22-20-37(21-23-38)15-12-26-6-4-7-28(34)24-26/h2-4,6-11,24-25H,5,12-23H2,1H3.

What are the key properties of [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone?

[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone has a molecular weight of 541.72 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]-[9-[3-(4-methylpiperazin-1-yl)propyl]carbazol-3-yl]methanone is sourced from PubChem (CID 118666931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).