3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol

C27H28F3N3O4 — CID 134489125

About 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol

3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol (PubChem CID 134489125) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol
• PubChem CID: 134489125
• Molecular Formula: C27H28F3N3O4
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.20
• IUPAC Name: 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol
• SMILES: OCCCOCCCOC1CC(Oc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C1
• InChI: InChI=1S/C27H28F3N3O4/c28-27(29,30)23-11-18(17-3-4-21-22-16-31-6-5-24(22)33-25(21)12-17)15-32-26(23)37-20-13-19(14-20)36-10-2-9-35-8-1-7-34/h3-6,11-12,15-16,19-20,33-34H,1-2,7-10,13-14H2
• InChIKey: MKJSCSIGVUVZED-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 89.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol?

The IUPAC name of 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol (CID 134489125) is 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol.

What is the SMILES notation for 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol?

The canonical SMILES for 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol is OCCCOCCCOC1CC(Oc2ncc(-c3ccc4c(c3)[nH]c3ccncc34)cc2C(F)(F)F)C1.

What is the InChIKey of 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol?

The InChIKey is MKJSCSIGVUVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c28-27(29,30)23-11-18(17-3-4-21-22-16-31-6-5-24(22)33-25(21)12-17)15-32-26(23)37-20-13-19(14-20)36-10-2-9-35-8-1-7-34/h3-6,11-12,15-16,19-20,33-34H,1-2,7-10,13-14H2.

What are the key properties of 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol?

3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol has a molecular weight of 515.53 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propan-1-ol is sourced from PubChem (CID 134489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).