4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one

C22H24F3N3O2 — CID 121240475

About 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one

4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one (PubChem CID 121240475) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one.

Molecular Properties

• Compound Name: 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one
• PubChem CID: 121240475
• Molecular Formula: C22H24F3N3O2
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.18
• IUPAC Name: 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one
• SMILES: CC(C)CC(C(=O)N1CCc2[nH]c3ccc(OC(F)(F)F)cc3c2C1)n1cccc1
• InChI: InChI=1S/C22H24F3N3O2/c1-14(2)11-20(27-8-3-4-9-27)21(29)28-10-7-19-17(13-28)16-12-15(30-22(23,24)25)5-6-18(16)26-19/h3-6,8-9,12,14,20,26H,7,10-11,13H2,1-2H3
• InChIKey: VUQXVPRUBAMODX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one?

The IUPAC name of 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one (CID 121240475) is 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one.

What is the SMILES notation for 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one?

The canonical SMILES for 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one is CC(C)CC(C(=O)N1CCc2[nH]c3ccc(OC(F)(F)F)cc3c2C1)n1cccc1.

What is the InChIKey of 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one?

The InChIKey is VUQXVPRUBAMODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-14(2)11-20(27-8-3-4-9-27)21(29)28-10-7-19-17(13-28)16-12-15(30-22(23,24)25)5-6-18(16)26-19/h3-6,8-9,12,14,20,26H,7,10-11,13H2,1-2H3.

What are the key properties of 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one?

4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one has a molecular weight of 419.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-pyrrol-1-yl-1-[8-(trifluoromethoxy)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pentan-1-one is sourced from PubChem (CID 121240475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).