FJVXXBOQGBOREQ-UHFFFAOYSA-N

C₄₉H₅₇ClF₄N₆ — CID 158054305

About FJVXXBOQGBOREQ-UHFFFAOYSA-N

FJVXXBOQGBOREQ-UHFFFAOYSA-N (PubChem CID 158054305) has the molecular formula C₄₉H₅₇ClF₄N₆ and a molecular weight of 841.48 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-5-(trifluoromethyl)-1H-indole.

Molecular Properties

• Compound Name: FJVXXBOQGBOREQ-UHFFFAOYSA-N
• PubChem CID: 158054305
• Molecular Formula: C₄₉H₅₇ClF₄N₆
• Molecular Weight: 841.48 g/mol
• Exact Mass: 840.43
• IUPAC Name: 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-5-(trifluoromethyl)-1H-indole
• SMILES: Cc1[nH]c2ccc(C(F)(F)F)cc2c1C1CN2CCC1CC2.Cc1[nH]c2ccc(Cl)cc2c1C1CN2CCC1CC2.Cc1[nH]c2ccc(F)cc2c1C1CN2CCC1CC2
• InChI: InChI=1S/C17H19F3N2.C16H19ClN2.C16H19FN2/c1-10-16(14-9-22-6-4-11(14)5-7-22)13-8-12(17(18,19)20)2-3-15(13)21-10;2*1-10-16(13-8-12(17)2-3-15(13)18-10)14-9-19-6-4-11(14)5-7-19/h2-3,8,11,14,21H,4-7,9H2,1H3;2*2-3,8,11,14,18H,4-7,9H2,1H3
• InChIKey: FJVXXBOQGBOREQ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 57.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.48
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of FJVXXBOQGBOREQ-UHFFFAOYSA-N?

The IUPAC name of FJVXXBOQGBOREQ-UHFFFAOYSA-N (CID 158054305) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-5-fluoro-2-methyl-1H-indole;3-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-5-(trifluoromethyl)-1H-indole.

What is the SMILES notation for FJVXXBOQGBOREQ-UHFFFAOYSA-N?

The canonical SMILES for FJVXXBOQGBOREQ-UHFFFAOYSA-N is Cc1[nH]c2ccc(C(F)(F)F)cc2c1C1CN2CCC1CC2.Cc1[nH]c2ccc(Cl)cc2c1C1CN2CCC1CC2.Cc1[nH]c2ccc(F)cc2c1C1CN2CCC1CC2.

What is the InChIKey of FJVXXBOQGBOREQ-UHFFFAOYSA-N?

The InChIKey is FJVXXBOQGBOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2.C16H19ClN2.C16H19FN2/c1-10-16(14-9-22-6-4-11(14)5-7-22)13-8-12(17(18,19)20)2-3-15(13)21-10;2*1-10-16(13-8-12(17)2-3-15(13)18-10)14-9-19-6-4-11(14)5-7-19/h2-3,8,11,14,21H,4-7,9H2,1H3;2*2-3,8,11,14,18H,4-7,9H2,1H3.

What are the key properties of FJVXXBOQGBOREQ-UHFFFAOYSA-N?

FJVXXBOQGBOREQ-UHFFFAOYSA-N has a molecular weight of 841.48 g/mol, XLogP of 11.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for FJVXXBOQGBOREQ-UHFFFAOYSA-N is sourced from PubChem (CID 158054305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158054305 — identifiers, structure, computed properties (public domain)

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