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

C27H34N3O6PS — CID 70925136

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

2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite (PubChem CID 70925136) has the molecular formula C27H34N3O6PS and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite.

Molecular Properties

• Compound Name: 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite
• PubChem CID: 70925136
• Molecular Formula: C27H34N3O6PS
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.19
• IUPAC Name: 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite
• SMILES: CCN(CCCOc1ccc(-c2cccc(S(=O)(=O)CC)c2)c2c1[nH]c1ncc(C)cc12)CCOP(O)O
• InChI: InChI=1S/C27H34N3O6PS/c1-4-30(13-15-36-37(31)32)12-7-14-35-24-11-10-22(20-8-6-9-21(17-20)38(33,34)5-2)25-23-16-19(3)18-28-27(23)29-26(24)25/h6,8-11,16-18,31-32H,4-5,7,12-15H2,1-3H3,(H,28,29)
• InChIKey: HHAOPDGCUHTPTK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 124.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite (CID 70925136) is 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite.

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

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

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

The InChIKey is HHAOPDGCUHTPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N3O6PS/c1-4-30(13-15-36-37(31)32)12-7-14-35-24-11-10-22(20-8-6-9-21(17-20)38(33,34)5-2)25-23-16-19(3)18-28-27(23)29-26(24)25/h6,8-11,16-18,31-32H,4-5,7,12-15H2,1-3H3,(H,28,29).

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

2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite has a molecular weight of 559.63 g/mol, XLogP of 4.80, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl]amino]ethyl dihydrogen phosphite is sourced from PubChem (CID 70925136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).