3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate

C45H54Br2F2N6O6 — CID 157360687

About 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate

3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate (PubChem CID 157360687) has the molecular formula C45H54Br2F2N6O6 and a molecular weight of 972.77 g/mol. Its IUPAC name is 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate
• PubChem CID: 157360687
• Molecular Formula: C45H54Br2F2N6O6
• Molecular Weight: 972.77 g/mol
• Exact Mass: 970.24
• IUPAC Name: 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate
• SMILES: CN(CCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CNCCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1
• InChI: InChI=1S/C25H31BrFN3O4.C20H23BrFN3O2/c1-25(2,3)34-24(31)29(4)11-6-12-32-13-14-33-18-8-10-19(21(27)16-18)23-20-9-7-17(26)15-22(20)30(5)28-23;1-23-8-3-9-26-10-11-27-15-5-7-16(18(22)13-15)20-17-6-4-14(21)12-19(17)25(2)24-20/h7-10,15-16H,6,11-14H2,1-5H3;4-7,12-13,23H,3,8-11H2,1-2H3
• InChIKey: BIPISQUMZOAHHA-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 114.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.77
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate?

The IUPAC name of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate (CID 157360687) is 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate.

What is the SMILES notation for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate?

The canonical SMILES for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate is CN(CCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CNCCCOCCOc1ccc(-c2nn(C)c3cc(Br)ccc23)c(F)c1.

What is the InChIKey of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate?

The InChIKey is BIPISQUMZOAHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN3O4.C20H23BrFN3O2/c1-25(2,3)34-24(31)29(4)11-6-12-32-13-14-33-18-8-10-19(21(27)16-18)23-20-9-7-17(26)15-22(20)30(5)28-23;1-23-8-3-9-26-10-11-27-15-5-7-16(18(22)13-15)20-17-6-4-14(21)12-19(17)25(2)24-20/h7-10,15-16H,6,11-14H2,1-5H3;4-7,12-13,23H,3,8-11H2,1-2H3.

What are the key properties of 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate?

3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate has a molecular weight of 972.77 g/mol, XLogP of 9.94, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]-N-methylpropan-1-amine;tert-butyl N-[3-[2-[4-(6-bromo-1-methylindazol-3-yl)-3-fluorophenoxy]ethoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 157360687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).