7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole

C26H21IN4O2 — CID 134481426

About 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole

7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole (PubChem CID 134481426) has the molecular formula C26H21IN4O2 and a molecular weight of 548.38 g/mol. Its IUPAC name is 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
• PubChem CID: 134481426
• Molecular Formula: C26H21IN4O2
• Molecular Weight: 548.38 g/mol
• Exact Mass: 548.07
• IUPAC Name: 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(I)cn5)C4)nc3)cc21
• InChI: InChI=1S/C26H21IN4O2/c1-31-23-8-9-28-15-22(23)21-5-2-16(10-24(21)31)17-3-6-25(29-13-17)32-19-11-20(12-19)33-26-7-4-18(27)14-30-26/h2-10,13-15,19-20H,11-12H2,1H3
• InChIKey: FILWRRMRLJPQJC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.38
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?

The IUPAC name of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole (CID 134481426) is 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole.

What is the SMILES notation for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?

The canonical SMILES for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5ccc(I)cn5)C4)nc3)cc21.

What is the InChIKey of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?

The InChIKey is FILWRRMRLJPQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21IN4O2/c1-31-23-8-9-28-15-22(23)21-5-2-16(10-24(21)31)17-3-6-25(29-13-17)32-19-11-20(12-19)33-26-7-4-18(27)14-30-26/h2-10,13-15,19-20H,11-12H2,1H3.

What are the key properties of 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole?

7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole has a molecular weight of 548.38 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[3-[(5-iodo-2-pyridinyl)oxy]cyclobutyl]oxy-3-pyridinyl]-5-methylpyrido[4,3-b]indole is sourced from PubChem (CID 134481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).