1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide

C37H45ClFN5O2 — CID 122471403

About 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide

1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide (PubChem CID 122471403) has the molecular formula C37H45ClFN5O2 and a molecular weight of 646.25 g/mol. Its IUPAC name is 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
• PubChem CID: 122471403
• Molecular Formula: C37H45ClFN5O2
• Molecular Weight: 646.25 g/mol
• Exact Mass: 645.32
• IUPAC Name: 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide
• SMILES: NC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCCCC1
• InChI: InChI=1S/C37H45ClFN5O2/c38-30-11-13-32(14-12-30)46-24-23-42-19-21-43(22-20-42)26-29-8-5-10-34-35(29)33(28-7-4-9-31(39)25-28)27-44(34)18-6-17-41-36(45)37(40)15-2-1-3-16-37/h4-5,7-14,25,27H,1-3,6,15-24,26,40H2,(H,41,45)
• InChIKey: WGHFTVXVNBDTHL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 75.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide (CID 122471403) is 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide is NC1(C(=O)NCCCn2cc(-c3cccc(F)c3)c3c(CN4CCN(CCOc5ccc(Cl)cc5)CC4)cccc32)CCCCC1.

What is the InChIKey of 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?

The InChIKey is WGHFTVXVNBDTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN5O2/c38-30-11-13-32(14-12-30)46-24-23-42-19-21-43(22-20-42)26-29-8-5-10-34-35(29)33(28-7-4-9-31(39)25-28)27-44(34)18-6-17-41-36(45)37(40)15-2-1-3-16-37/h4-5,7-14,25,27H,1-3,6,15-24,26,40H2,(H,41,45).

What are the key properties of 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide?

1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide has a molecular weight of 646.25 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 122471403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).