2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

C26H28ClF3N3O7PS — CID 25019566

About 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate

2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 25019566) has the molecular formula C26H28ClF3N3O7PS and a molecular weight of 650.01 g/mol. Its IUPAC name is 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
• PubChem CID: 25019566
• Molecular Formula: C26H28ClF3N3O7PS
• Molecular Weight: 650.01 g/mol
• Exact Mass: 649.10
• IUPAC Name: 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
• SMILES: CCS(=O)(=O)c1cccc(-c2ccc(OCCCN(CCOP(=O)(O)O)CC(F)(F)F)c3[nH]c4ncc(Cl)cc4c23)c1
• InChI: InChI=1S/C26H28ClF3N3O7PS/c1-2-42(37,38)19-6-3-5-17(13-19)20-7-8-22(24-23(20)21-14-18(27)15-31-25(21)32-24)39-11-4-9-33(16-26(28,29)30)10-12-40-41(34,35)36/h3,5-8,13-15H,2,4,9-12,16H2,1H3,(H,31,32)(H2,34,35,36)
• InChIKey: DQCSJHHVMXOKOC-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.01
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (CID 25019566) is 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is CCS(=O)(=O)c1cccc(-c2ccc(OCCCN(CCOP(=O)(O)O)CC(F)(F)F)c3[nH]c4ncc(Cl)cc4c23)c1.

What is the InChIKey of 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

The InChIKey is DQCSJHHVMXOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N3O7PS/c1-2-42(37,38)19-6-3-5-17(13-19)20-7-8-22(24-23(20)21-14-18(27)15-31-25(21)32-24)39-11-4-9-33(16-26(28,29)30)10-12-40-41(34,35)36/h3,5-8,13-15H,2,4,9-12,16H2,1H3,(H,31,32)(H2,34,35,36).

What are the key properties of 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 650.01 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).