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

C26H29ClF2N3O7PS — CID 25019832

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

[2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 25019832) has the molecular formula C26H29ClF2N3O7PS and a molecular weight of 632.02 g/mol. Its IUPAC name is [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
• PubChem CID: 25019832
• Molecular Formula: C26H29ClF2N3O7PS
• Molecular Weight: 632.02 g/mol
• Exact Mass: 631.11
• IUPAC Name: [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
• SMILES: CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O
• InChI: InChI=1S/C26H29ClF2N3O7PS/c1-3-32(26(28,29)16-39-40(33,34)35)11-6-12-38-22-10-9-20(17-7-5-8-19(13-17)41(36,37)4-2)23-21-14-18(27)15-30-25(21)31-24(22)23/h5,7-10,13-15H,3-4,6,11-12,16H2,1-2H3,(H,30,31)(H2,33,34,35)
• InChIKey: LUKOFHLPRYDLEG-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.02
LogP ≤ 5	5.62
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': 'N-C-halo', '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-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?

The IUPAC name of [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (CID 25019832) is [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] 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-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?

The canonical SMILES for [2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(Cl)cc12)C(F)(F)COP(=O)(O)O.

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

The InChIKey is LUKOFHLPRYDLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N3O7PS/c1-3-32(26(28,29)16-39-40(33,34)35)11-6-12-38-22-10-9-20(17-7-5-8-19(13-17)41(36,37)4-2)23-21-14-18(27)15-30-25(21)31-24(22)23/h5,7-10,13-15H,3-4,6,11-12,16H2,1-2H3,(H,30,31)(H2,33,34,35).

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

[2-[3-[[3-chloro-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 632.02 g/mol, XLogP of 5.62, 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-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 25019832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).