N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine

C28H39FN4O — CID 167070551

About N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine

N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine (PubChem CID 167070551) has the molecular formula C28H39FN4O and a molecular weight of 466.65 g/mol. Its IUPAC name is N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

• Compound Name: N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
• PubChem CID: 167070551
• Molecular Formula: C28H39FN4O
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.31
• IUPAC Name: N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine
• SMILES: CCCCN(CCOCCN(Cc1cccnc1F)Cc1c[nH]c2ccccc12)C1CCCC1
• InChI: InChI=1S/C28H39FN4O/c1-2-3-15-33(25-10-4-5-11-25)17-19-34-18-16-32(21-23-9-8-14-30-28(23)29)22-24-20-31-27-13-7-6-12-26(24)27/h6-9,12-14,20,25,31H,2-5,10-11,15-19,21-22H2,1H3
• InChIKey: WCUWWTRSVFGPNE-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 44.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?

The IUPAC name of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine (CID 167070551) is N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine.

What is the SMILES notation for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?

The canonical SMILES for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine is CCCCN(CCOCCN(Cc1cccnc1F)Cc1c[nH]c2ccccc12)C1CCCC1.

What is the InChIKey of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?

The InChIKey is WCUWWTRSVFGPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O/c1-2-3-15-33(25-10-4-5-11-25)17-19-34-18-16-32(21-23-9-8-14-30-28(23)29)22-24-20-31-27-13-7-6-12-26(24)27/h6-9,12-14,20,25,31H,2-5,10-11,15-19,21-22H2,1H3.

What are the key properties of N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine?

N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine has a molecular weight of 466.65 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[2-[(2-fluoro-3-pyridinyl)methyl-(1H-indol-3-ylmethyl)amino]ethoxy]ethyl]cyclopentanamine is sourced from PubChem (CID 167070551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).