bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

C34H39ClF3IN2O4 — CID 135059759

About bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate

bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (PubChem CID 135059759) has the molecular formula C34H39ClF3IN2O4 and a molecular weight of 759.05 g/mol. Its IUPAC name is bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

Molecular Properties

• Compound Name: bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
• PubChem CID: 135059759
• Molecular Formula: C34H39ClF3IN2O4
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.16
• IUPAC Name: bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate
• SMILES: CCCCCCC1=C(I)C(c2ccccc2Cl)c2c(n(C(=O)OCC(C)C)c3cc(C(F)(F)F)ccc23)N1C(=O)OCC(C)C
• InChI: InChI=1S/C34H39ClF3IN2O4/c1-6-7-8-9-14-26-30(39)28(23-12-10-11-13-25(23)35)29-24-16-15-22(34(36,37)38)17-27(24)41(33(43)45-19-21(4)5)31(29)40(26)32(42)44-18-20(2)3/h10-13,15-17,20-21,28H,6-9,14,18-19H2,1-5H3
• InChIKey: MUAPZUFTBAHMPB-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The IUPAC name of bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate (CID 135059759) is bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate.

What is the SMILES notation for bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The canonical SMILES for bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is CCCCCCC1=C(I)C(c2ccccc2Cl)c2c(n(C(=O)OCC(C)C)c3cc(C(F)(F)F)ccc23)N1C(=O)OCC(C)C.

What is the InChIKey of bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

The InChIKey is MUAPZUFTBAHMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF3IN2O4/c1-6-7-8-9-14-26-30(39)28(23-12-10-11-13-25(23)35)29-24-16-15-22(34(36,37)38)17-27(24)41(33(43)45-19-21(4)5)31(29)40(26)32(42)44-18-20(2)3/h10-13,15-17,20-21,28H,6-9,14,18-19H2,1-5H3.

What are the key properties of bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate?

bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate has a molecular weight of 759.05 g/mol, XLogP of 11.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-methylpropyl) 4-(2-chlorophenyl)-2-hexyl-3-iodo-7-(trifluoromethyl)-4H-pyrido[2,3-b]indole-1,9-dicarboxylate is sourced from PubChem (CID 135059759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).