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

C26H29ClF2N3O7PS — CID 68827759

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

[2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 68827759) 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)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
• PubChem CID: 68827759
• Molecular Formula: C26H29ClF2N3O7PS
• Molecular Weight: 632.02 g/mol
• Exact Mass: 631.11
• IUPAC Name: [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate
• SMILES: CCN(CCCOn1c2cccc(-c3cccc(S(=O)(=O)CC)c3)c2c2cc(Cl)cnc21)C(F)(F)COP(=O)(O)O
• InChI: InChI=1S/C26H29ClF2N3O7PS/c1-3-31(26(28,29)17-39-40(33,34)35)12-7-13-38-32-23-11-6-10-21(24(23)22-15-19(27)16-30-25(22)32)18-8-5-9-20(14-18)41(36,37)4-2/h5-6,8-11,14-16H,3-4,7,12-13,17H2,1-2H3,(H2,33,34,35)
• InChIKey: JUWKHKNXHJWJEV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 131.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.02
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?

The IUPAC name of [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate (CID 68827759) is [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate.

What is the SMILES notation for [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate?

The canonical SMILES for [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is CCN(CCCOn1c2cccc(-c3cccc(S(=O)(=O)CC)c3)c2c2cc(Cl)cnc21)C(F)(F)COP(=O)(O)O.

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

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

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

[2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 632.02 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[3-chloro-5-(3-ethylsulfonylphenyl)pyrido[2,3-b]indol-9-yl]oxypropyl-ethylamino]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 68827759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).