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

C37H48ClFN6O2 — CID 123330680

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

2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide (PubChem CID 123330680) has the molecular formula C37H48ClFN6O2 and a molecular weight of 663.28 g/mol. Its IUPAC name is 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide
• PubChem CID: 123330680
• Molecular Formula: C37H48ClFN6O2
• Molecular Weight: 663.28 g/mol
• Exact Mass: 662.35
• IUPAC Name: 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide
• SMILES: CCNCCC(C)(N)C(=O)NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21
• InChI: InChI=1S/C37H48ClFN6O2/c1-3-41-17-15-37(2,40)36(46)42-16-6-18-45-27-33(28-7-4-9-31(39)25-28)35-29(8-5-10-34(35)45)26-44-21-19-43(20-22-44)23-24-47-32-13-11-30(38)12-14-32/h4-5,7-14,25,27,41H,3,6,15-24,26,40H2,1-2H3,(H,42,46)
• InChIKey: WDTAMEXNOWYWIL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.28
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide (CID 123330680) is 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide.

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

The canonical SMILES for 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide is CCNCCC(C)(N)C(=O)NCCCn1cc(-c2cccc(F)c2)c2c(CN3CCN(CCOc4ccc(Cl)cc4)CC3)cccc21.

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

The InChIKey is WDTAMEXNOWYWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClFN6O2/c1-3-41-17-15-37(2,40)36(46)42-16-6-18-45-27-33(28-7-4-9-31(39)25-28)35-29(8-5-10-34(35)45)26-44-21-19-43(20-22-44)23-24-47-32-13-11-30(38)12-14-32/h4-5,7-14,25,27,41H,3,6,15-24,26,40H2,1-2H3,(H,42,46).

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

2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide has a molecular weight of 663.28 g/mol, XLogP of 5.52, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-[4-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-3-(3-fluorophenyl)indol-1-yl]propyl]-4-(ethylamino)-2-methylbutanamide is sourced from PubChem (CID 123330680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).