5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C41H41F2N5O9 — CID 167603007

About 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167603007) has the molecular formula C41H41F2N5O9 and a molecular weight of 785.80 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167603007
• Molecular Formula: C41H41F2N5O9
• Molecular Weight: 785.80 g/mol
• Exact Mass: 785.29
• IUPAC Name: 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5c(F)cc6c7cnccc7n(C)c6c5F)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H41F2N5O9/c1-25-3-7-34(39(49)46-25)48-40(50)28-6-5-27(21-30(28)41(48)51)56-19-17-54-15-13-52-11-12-53-14-16-55-18-20-57-35-8-4-26(23-45-35)36-32(42)22-29-31-24-44-10-9-33(31)47(2)38(29)37(36)43/h4-6,8-10,21-24,34H,1,3,7,11-20H2,2H3,(H,46,49)
• InChIKey: LXXGTCNZOIQJIX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 152.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.80
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 167603007) is 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5c(F)cc6c7cnccc7n(C)c6c5F)cn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LXXGTCNZOIQJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N5O9/c1-25-3-7-34(39(49)46-25)48-40(50)28-6-5-27(21-30(28)41(48)51)56-19-17-54-15-13-52-11-12-53-14-16-55-18-20-57-35-8-4-26(23-45-35)36-32(42)22-29-31-24-44-10-9-33(31)47(2)38(29)37(36)43/h4-6,8-10,21-24,34H,1,3,7,11-20H2,2H3,(H,46,49).

What are the key properties of 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 785.80 g/mol, XLogP of 4.98, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[[5-(6,8-difluoro-5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167603007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).