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

C27H31F3N3O7PS — CID 25019567

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

2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (PubChem CID 25019567) has the molecular formula C27H31F3N3O7PS and a molecular weight of 629.59 g/mol. Its IUPAC name is 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate
• PubChem CID: 25019567
• Molecular Formula: C27H31F3N3O7PS
• Molecular Weight: 629.59 g/mol
• Exact Mass: 629.16
• IUPAC Name: 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-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(C)cc4c23)c1
• InChI: InChI=1S/C27H31F3N3O7PS/c1-3-42(37,38)20-7-4-6-19(15-20)21-8-9-23(25-24(21)22-14-18(2)16-31-26(22)32-25)39-12-5-10-33(17-27(28,29)30)11-13-40-41(34,35)36/h4,6-9,14-16H,3,5,10-13,17H2,1-2H3,(H,31,32)(H2,34,35,36)
• InChIKey: QSGHYWAIIMHBRE-UHFFFAOYSA-N
• XLogP: 5.23
• 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	629.59
LogP ≤ 5	5.23
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-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate (CID 25019567) is 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-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-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-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(C)cc4c23)c1.

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

The InChIKey is QSGHYWAIIMHBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N3O7PS/c1-3-42(37,38)20-7-4-6-19(15-20)21-8-9-23(25-24(21)22-14-18(2)16-31-26(22)32-25)39-12-5-10-33(17-27(28,29)30)11-13-40-41(34,35)36/h4,6-9,14-16H,3,5,10-13,17H2,1-2H3,(H,31,32)(H2,34,35,36).

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

2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate has a molecular weight of 629.59 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-(2,2,2-trifluoroethyl)amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).