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

C26H34Cl2N3O7PS — CID 131739291

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

2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride (PubChem CID 131739291) has the molecular formula C26H34Cl2N3O7PS and a molecular weight of 634.52 g/mol. Its IUPAC name is 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride
• PubChem CID: 131739291
• Molecular Formula: C26H34Cl2N3O7PS
• Molecular Weight: 634.52 g/mol
• Exact Mass: 633.12
• IUPAC Name: 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride
• SMILES: CCS(=O)(=O)c1cccc(-c2ccc(OCCCN(C)CCOP(=O)(O)O)c3[nH]c4ncc(C)cc4c23)c1.Cl.Cl
• InChI: InChI=1S/C26H32N3O7PS.2ClH/c1-4-38(33,34)20-8-5-7-19(16-20)21-9-10-23(25-24(21)22-15-18(2)17-27-26(22)28-25)35-13-6-11-29(3)12-14-36-37(30,31)32;;/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,27,28)(H2,30,31,32);2*1H
• InChIKey: ZKRXWJGIZDWIPX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.52
LogP ≤ 5	5.14
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-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride?

The IUPAC name of 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride (CID 131739291) is 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride.

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

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

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

The InChIKey is ZKRXWJGIZDWIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O7PS.2ClH/c1-4-38(33,34)20-8-5-7-19(16-20)21-9-10-23(25-24(21)22-15-18(2)17-27-26(22)28-25)35-13-6-11-29(3)12-14-36-37(30,31)32;;/h5,7-10,15-17H,4,6,11-14H2,1-3H3,(H,27,28)(H2,30,31,32);2*1H.

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

2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride has a molecular weight of 634.52 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-methylamino]ethyl dihydrogen phosphate;dihydrochloride is sourced from PubChem (CID 131739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).