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

C27H32F2N3O7PS — CID 25019316

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

2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate (PubChem CID 25019316) has the molecular formula C27H32F2N3O7PS and a molecular weight of 611.60 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 25019316
• Molecular Formula: C27H32F2N3O7PS
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.17
• IUPAC Name: 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate
• SMILES: CCS(=O)(=O)c1cccc(-c2ccc(OCCCN(CCOP(=O)(O)O)CC(F)F)c3[nH]c4ncc(C)cc4c23)c1
• InChI: InChI=1S/C27H32F2N3O7PS/c1-3-41(36,37)20-7-4-6-19(15-20)21-8-9-23(26-25(21)22-14-18(2)16-30-27(22)31-26)38-12-5-10-32(17-24(28)29)11-13-39-40(33,34)35/h4,6-9,14-16,24H,3,5,10-13,17H2,1-2H3,(H,30,31)(H2,33,34,35)
• InChIKey: XVANEMXSZHELBE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	4.93
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-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate (CID 25019316) is 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate.

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

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

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

The InChIKey is XVANEMXSZHELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N3O7PS/c1-3-41(36,37)20-7-4-6-19(15-20)21-8-9-23(26-25(21)22-14-18(2)16-30-27(22)31-26)38-12-5-10-32(17-24(28)29)11-13-39-40(33,34)35/h4,6-9,14-16,24H,3,5,10-13,17H2,1-2H3,(H,30,31)(H2,33,34,35).

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

2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate has a molecular weight of 611.60 g/mol, XLogP of 4.93, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-difluoroethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 25019316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).