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

C30H35FN4O3S — CID 163299249

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

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine (PubChem CID 163299249) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine.

Molecular Properties

• Compound Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine
• PubChem CID: 163299249
• Molecular Formula: C30H35FN4O3S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.24
• IUPAC Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine
• SMILES: O=S(=O)(c1ccccc1)n1cc(CN(CCOCCNC2CCCC2)Cc2cccnc2F)c2ccccc21
• InChI: InChI=1S/C30H35FN4O3S/c31-30-24(9-8-16-33-30)21-34(18-20-38-19-17-32-26-10-4-5-11-26)22-25-23-35(29-15-7-6-14-28(25)29)39(36,37)27-12-2-1-3-13-27/h1-3,6-9,12-16,23,26,32H,4-5,10-11,17-22H2
• InChIKey: VOMKXFBTYFVYJC-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
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]cyclopentanamine?

The IUPAC name of N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine (CID 163299249) is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine.

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

The canonical SMILES for N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine is O=S(=O)(c1ccccc1)n1cc(CN(CCOCCNC2CCCC2)Cc2cccnc2F)c2ccccc21.

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

The InChIKey is VOMKXFBTYFVYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c31-30-24(9-8-16-33-30)21-34(18-20-38-19-17-32-26-10-4-5-11-26)22-25-23-35(29-15-7-6-14-28(25)29)39(36,37)27-12-2-1-3-13-27/h1-3,6-9,12-16,23,26,32H,4-5,10-11,17-22H2.

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

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclopentanamine has a molecular weight of 550.70 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 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]cyclopentanamine is sourced from PubChem (CID 163299249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).