9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole

C43H38F2N4O2 — CID 71017712

About 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole

9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole (PubChem CID 71017712) has the molecular formula C43H38F2N4O2 and a molecular weight of 680.80 g/mol. Its IUPAC name is 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole
• PubChem CID: 71017712
• Molecular Formula: C43H38F2N4O2
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.30
• IUPAC Name: 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole
• SMILES: Cc1nccc2c3ccc(OCCCCCOc4ccc5c6ccnc(C)c6n(Cc6ccc(F)cc6)c5c4)cc3n(Cc3ccc(F)cc3)c12
• InChI: InChI=1S/C43H38F2N4O2/c1-28-42-38(18-20-46-28)36-16-14-34(24-40(36)48(42)26-30-6-10-32(44)11-7-30)50-22-4-3-5-23-51-35-15-17-37-39-19-21-47-29(2)43(39)49(41(37)25-35)27-31-8-12-33(45)13-9-31/h6-21,24-25H,3-5,22-23,26-27H2,1-2H3
• InChIKey: IYANXZDDTQJOFU-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
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 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole?

The IUPAC name of 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole (CID 71017712) is 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole.

What is the SMILES notation for 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole?

The canonical SMILES for 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole is Cc1nccc2c3ccc(OCCCCCOc4ccc5c6ccnc(C)c6n(Cc6ccc(F)cc6)c5c4)cc3n(Cc3ccc(F)cc3)c12.

What is the InChIKey of 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole?

The InChIKey is IYANXZDDTQJOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F2N4O2/c1-28-42-38(18-20-46-28)36-16-14-34(24-40(36)48(42)26-30-6-10-32(44)11-7-30)50-22-4-3-5-23-51-35-15-17-37-39-19-21-47-29(2)43(39)49(41(37)25-35)27-31-8-12-33(45)13-9-31/h6-21,24-25H,3-5,22-23,26-27H2,1-2H3.

What are the key properties of 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole?

9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole has a molecular weight of 680.80 g/mol, XLogP of 10.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4-fluorophenyl)methyl]-7-[5-[9-[(4-fluorophenyl)methyl]-1-methylpyrido[3,4-b]indol-7-yl]oxypentoxy]-1-methylpyrido[3,4-b]indole is sourced from PubChem (CID 71017712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).