3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline

C38H38FN5O4 — CID 176845512

About 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline

3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline (PubChem CID 176845512) has the molecular formula C38H38FN5O4 and a molecular weight of 647.75 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline.

Molecular Properties

• Compound Name: 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline
• PubChem CID: 176845512
• Molecular Formula: C38H38FN5O4
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.29
• IUPAC Name: 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline
• SMILES: Fc1ccc(Cn2ccc3c(CNCCOCCOCCNc4cccc(-c5cc(-c6ccc7c(c6)OCO7)[nH]n5)c4)cccc32)cc1
• InChI: InChI=1S/C38H38FN5O4/c39-31-10-7-27(8-11-31)25-44-16-13-33-30(4-2-6-36(33)44)24-40-14-17-45-19-20-46-18-15-41-32-5-1-3-28(21-32)34-23-35(43-42-34)29-9-12-37-38(22-29)48-26-47-37/h1-13,16,21-23,40-41H,14-15,17-20,24-26H2,(H,42,43)
• InChIKey: VJIYOEBGCVZRRB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 94.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline?

The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline (CID 176845512) is 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline.

What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline?

The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline is Fc1ccc(Cn2ccc3c(CNCCOCCOCCNc4cccc(-c5cc(-c6ccc7c(c6)OCO7)[nH]n5)c4)cccc32)cc1.

What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline?

The InChIKey is VJIYOEBGCVZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O4/c39-31-10-7-27(8-11-31)25-44-16-13-33-30(4-2-6-36(33)44)24-40-14-17-45-19-20-46-18-15-41-32-5-1-3-28(21-32)34-23-35(43-42-34)29-9-12-37-38(22-29)48-26-47-37/h1-13,16,21-23,40-41H,14-15,17-20,24-26H2,(H,42,43).

What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline?

3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline has a molecular weight of 647.75 g/mol, XLogP of 6.85, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-N-[2-[2-[2-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylamino]ethoxy]ethoxy]ethyl]aniline is sourced from PubChem (CID 176845512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).