N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine

C34H41FN4O3S — CID 163299342

About N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine (PubChem CID 163299342) has the molecular formula C34H41FN4O3S and a molecular weight of 604.79 g/mol. Its IUPAC name is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine.

Molecular Properties

• Compound Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine
• PubChem CID: 163299342
• Molecular Formula: C34H41FN4O3S
• Molecular Weight: 604.79 g/mol
• Exact Mass: 604.29
• IUPAC Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine
• SMILES: O=S(=O)(c1ccccc1)n1cc(CN(CCOCCN(C2CCCC2)C2CCC2)Cc2cccnc2F)c2ccccc21
• InChI: InChI=1S/C34H41FN4O3S/c35-34-27(10-9-19-36-34)24-37(20-22-42-23-21-38(30-13-8-14-30)29-11-4-5-12-29)25-28-26-39(33-18-7-6-17-32(28)33)43(40,41)31-15-2-1-3-16-31/h1-3,6-7,9-10,15-19,26,29-30H,4-5,8,11-14,20-25H2
• InChIKey: WLAQGYXEFDFHIU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.79
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine?

The IUPAC name of N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine (CID 163299342) is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine.

What is the SMILES notation for N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine?

The canonical SMILES for N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine is O=S(=O)(c1ccccc1)n1cc(CN(CCOCCN(C2CCCC2)C2CCC2)Cc2cccnc2F)c2ccccc21.

What is the InChIKey of N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine?

The InChIKey is WLAQGYXEFDFHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN4O3S/c35-34-27(10-9-19-36-34)24-37(20-22-42-23-21-38(30-13-8-14-30)29-11-4-5-12-29)25-28-26-39(33-18-7-6-17-32(28)33)43(40,41)31-15-2-1-3-16-31/h1-3,6-7,9-10,15-19,26,29-30H,4-5,8,11-14,20-25H2.

What are the key properties of N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine?

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine has a molecular weight of 604.79 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]-N-cyclobutylcyclopentanamine is sourced from PubChem (CID 163299342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).