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

C31H37FN4O3S — CID 163299347

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

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine (PubChem CID 163299347) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine.

Molecular Properties

• Compound Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine
• PubChem CID: 163299347
• Molecular Formula: C31H37FN4O3S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine
• SMILES: O=S(=O)(c1ccccc1)n1cc(CN(CCOCCNC2CCCCC2)Cc2cccnc2F)c2ccccc21
• InChI: InChI=1S/C31H37FN4O3S/c32-31-25(10-9-17-34-31)22-35(19-21-39-20-18-33-27-11-3-1-4-12-27)23-26-24-36(30-16-8-7-15-29(26)30)40(37,38)28-13-5-2-6-14-28/h2,5-10,13-17,24,27,33H,1,3-4,11-12,18-23H2
• InChIKey: SBEWQCGWEJBABK-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.35
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]cyclohexanamine?

The IUPAC name of N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine (CID 163299347) is N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine.

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

The canonical SMILES for N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine is O=S(=O)(c1ccccc1)n1cc(CN(CCOCCNC2CCCCC2)Cc2cccnc2F)c2ccccc21.

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

The InChIKey is SBEWQCGWEJBABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c32-31-25(10-9-17-34-31)22-35(19-21-39-20-18-33-27-11-3-1-4-12-27)23-26-24-36(30-16-8-7-15-29(26)30)40(37,38)28-13-5-2-6-14-28/h2,5-10,13-17,24,27,33H,1,3-4,11-12,18-23H2.

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

N-[2-[2-[[1-(benzenesulfonyl)indol-3-yl]methyl-[(2-fluoro-3-pyridinyl)methyl]amino]ethoxy]ethyl]cyclohexanamine has a molecular weight of 564.73 g/mol, XLogP of 5.35, 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]cyclohexanamine is sourced from PubChem (CID 163299347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).