5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one

C36H41Cl2FN4O — CID 158000235

About 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one

5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one (PubChem CID 158000235) has the molecular formula C36H41Cl2FN4O and a molecular weight of 635.66 g/mol. Its IUPAC name is 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one.

Molecular Properties

• Compound Name: 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one
• PubChem CID: 158000235
• Molecular Formula: C36H41Cl2FN4O
• Molecular Weight: 635.66 g/mol
• Exact Mass: 634.26
• IUPAC Name: 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one
• SMILES: O=C(CCCCn1cc(-c2ccc(F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1CCCCN1
• InChI: InChI=1S/C36H41Cl2FN4O/c37-32-6-5-7-33(38)31(32)24-42-20-18-41(19-21-42)23-26-10-15-35-29(22-26)30(27-11-13-28(39)14-12-27)25-43(35)17-4-2-9-36(44)34-8-1-3-16-40-34/h5-7,10-15,22,25,34,40H,1-4,8-9,16-21,23-24H2
• InChIKey: OHDAFSDORHBFNB-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 40.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The IUPAC name of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one (CID 158000235) is 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one.

What is the SMILES notation for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The canonical SMILES for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one is O=C(CCCCn1cc(-c2ccc(F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1CCCCN1.

What is the InChIKey of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one?

The InChIKey is OHDAFSDORHBFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2FN4O/c37-32-6-5-7-33(38)31(32)24-42-20-18-41(19-21-42)23-26-10-15-35-29(22-26)30(27-11-13-28(39)14-12-27)25-43(35)17-4-2-9-36(44)34-8-1-3-16-40-34/h5-7,10-15,22,25,34,40H,1-4,8-9,16-21,23-24H2.

What are the key properties of 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one?

5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one has a molecular weight of 635.66 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one is sourced from PubChem (CID 158000235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).