8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole

C34H37F2N3O6 — CID 134489127

About 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole

8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 134489127) has the molecular formula C34H37F2N3O6 and a molecular weight of 621.68 g/mol. Its IUPAC name is 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole
• PubChem CID: 134489127
• Molecular Formula: C34H37F2N3O6
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.27
• IUPAC Name: 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole
• SMILES: Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOCc4ccccc4)nc3)cc21
• InChI: InChI=1S/C34H37F2N3O6/c1-39-29-9-10-37-23-28(29)32-30(39)21-27(33(35)34(32)36)26-7-8-31(38-22-26)45-20-19-43-16-15-41-12-11-40-13-14-42-17-18-44-24-25-5-3-2-4-6-25/h2-10,21-23H,11-20,24H2,1H3
• InChIKey: RPGJBCJVVBQKEL-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 86.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?

The IUPAC name of 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole (CID 134489127) is 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole.

What is the SMILES notation for 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?

The canonical SMILES for 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole is Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(OCCOCCOCCOCCOCCOCc4ccccc4)nc3)cc21.

What is the InChIKey of 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?

The InChIKey is RPGJBCJVVBQKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O6/c1-39-29-9-10-37-23-28(29)32-30(39)21-27(33(35)34(32)36)26-7-8-31(38-22-26)45-20-19-43-16-15-41-12-11-40-13-14-42-17-18-44-24-25-5-3-2-4-6-25/h2-10,21-23H,11-20,24H2,1H3.

What are the key properties of 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole?

8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 621.68 g/mol, XLogP of 5.73, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-difluoro-5-methyl-7-[6-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 134489127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).