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

C67H76Br3F3N6O7 — CID 159804866

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

3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate) (PubChem CID 159804866) has the molecular formula C67H76Br3F3N6O7 and a molecular weight of 1374.09 g/mol. Its IUPAC name is 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate).

Molecular Properties

• Compound Name: 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate)
• PubChem CID: 159804866
• Molecular Formula: C67H76Br3F3N6O7
• Molecular Weight: 1374.09 g/mol
• Exact Mass: 1370.33
• IUPAC Name: 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate)
• SMILES: CN(CCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CN(CCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CNCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1
• InChI: InChI=1S/2C24H28BrFN2O3.C19H20BrFN2O/c2*1-24(2,3)31-23(29)27(4)11-6-12-30-17-8-10-18(21(26)14-17)20-15-28(5)22-13-16(25)7-9-19(20)22;1-22-8-3-9-24-14-5-7-15(18(21)11-14)17-12-23(2)19-10-13(20)4-6-16(17)19/h2*7-10,13-15H,6,11-12H2,1-5H3;4-7,10-12,22H,3,8-9H2,1-2H3
• InChIKey: NKGKQRVVJQVPDU-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 113.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.09
LogP ≤ 5	17.50
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-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate)?

The IUPAC name of 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate) (CID 159804866) is 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate).

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

The canonical SMILES for 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate) is CN(CCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CN(CCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.CNCCCOc1ccc(-c2cn(C)c3cc(Br)ccc23)c(F)c1.

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

The InChIKey is NKGKQRVVJQVPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28BrFN2O3.C19H20BrFN2O/c2*1-24(2,3)31-23(29)27(4)11-6-12-30-17-8-10-18(21(26)14-17)20-15-28(5)22-13-16(25)7-9-19(20)22;1-22-8-3-9-24-14-5-7-15(18(21)11-14)17-12-23(2)19-10-13(20)4-6-16(17)19/h2*7-10,13-15H,6,11-12H2,1-5H3;4-7,10-12,22H,3,8-9H2,1-2H3.

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

3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate) has a molecular weight of 1374.09 g/mol, XLogP of 17.50, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]-N-methylpropan-1-amine;bis(tert-butyl N-[3-[4-(6-bromo-1-methylindol-3-yl)-3-fluorophenoxy]propyl]-N-methylcarbamate) is sourced from PubChem (CID 159804866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).