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

C27H32F2N3O7PS — CID 91404689

About [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate

[1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate (PubChem CID 91404689) has the molecular formula C27H32F2N3O7PS and a molecular weight of 611.60 g/mol. Its IUPAC name is [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate
• PubChem CID: 91404689
• Molecular Formula: C27H32F2N3O7PS
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.17
• IUPAC Name: [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate
• SMILES: CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12)C(OP(=O)(O)O)C(F)F
• InChI: InChI=1S/C27H32F2N3O7PS/c1-4-32(27(25(28)29)39-40(33,34)35)12-7-13-38-22-11-10-20(18-8-6-9-19(15-18)41(36,37)5-2)23-21-14-17(3)16-30-26(21)31-24(22)23/h6,8-11,14-16,25,27H,4-5,7,12-13H2,1-3H3,(H,30,31)(H2,33,34,35)
• InChIKey: JPDHNXOXMFHMIH-UHFFFAOYSA-N
• XLogP: 5.28
• 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	611.60
LogP ≤ 5	5.28
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate?

The IUPAC name of [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate (CID 91404689) is [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate.

What is the SMILES notation for [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate?

The canonical SMILES for [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate is CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12)C(OP(=O)(O)O)C(F)F.

What is the InChIKey of [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate?

The InChIKey is JPDHNXOXMFHMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N3O7PS/c1-4-32(27(25(28)29)39-40(33,34)35)12-7-13-38-22-11-10-20(18-8-6-9-19(15-18)41(36,37)5-2)23-21-14-17(3)16-30-26(21)31-24(22)23/h6,8-11,14-16,25,27H,4-5,7,12-13H2,1-3H3,(H,30,31)(H2,33,34,35).

What are the key properties of [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate?

[1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate has a molecular weight of 611.60 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]-2,2-difluoroethyl] dihydrogen phosphate is sourced from PubChem (CID 91404689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).