2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol

C25H23F3N4O2 — CID 90983084

About 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol

2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol (PubChem CID 90983084) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol
• PubChem CID: 90983084
• Molecular Formula: C25H23F3N4O2
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.18
• IUPAC Name: 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol
• SMILES: C/C(=N\c1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ccnc(CNCCO)c3)ccc21
• InChI: InChI=1S/C25H23F3N4O2/c1-17(31-20-4-2-3-19(14-20)25(26,27)28)32-11-8-18-13-22(5-6-24(18)32)34-23-7-9-30-21(15-23)16-29-10-12-33/h2-9,11,13-15,29,33H,10,12,16H2,1H3/b31-17+
• InChIKey: NPCJKQOYBMPFTA-KBVAKVRCSA-N
• XLogP: 5.53
• TPSA: 71.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol (CID 90983084) is 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol is C/C(=N\c1cccc(C(F)(F)F)c1)n1ccc2cc(Oc3ccnc(CNCCO)c3)ccc21.

What is the InChIKey of 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol?

The InChIKey is NPCJKQOYBMPFTA-KBVAKVRCSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-17(31-20-4-2-3-19(14-20)25(26,27)28)32-11-8-18-13-22(5-6-24(18)32)34-23-7-9-30-21(15-23)16-29-10-12-33/h2-9,11,13-15,29,33H,10,12,16H2,1H3/b31-17+.

What are the key properties of 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol?

2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol has a molecular weight of 468.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]indol-5-yl]oxy-2-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 90983084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).