methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H30F3N3O3 — CID 74736443

About methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 74736443) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 74736443
• Molecular Formula: C28H30F3N3O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(N3CCOCC3)CC(c3ccc(C(F)(F)F)cc3)N12
• InChI: InChI=1S/C28H30F3N3O3/c1-36-27(35)25-16-21-20-4-2-3-5-22(20)32-26(21)24-15-19(33-10-12-37-13-11-33)14-23(34(24)25)17-6-8-18(9-7-17)28(29,30)31/h2-9,19,23-25,32H,10-16H2,1H3
• InChIKey: POZAFLGXKAOMTI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 57.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The IUPAC name of methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 74736443) is methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

What is the SMILES notation for methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The canonical SMILES for methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(N3CCOCC3)CC(c3ccc(C(F)(F)F)cc3)N12.

What is the InChIKey of methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is POZAFLGXKAOMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-36-27(35)25-16-21-20-4-2-3-5-22(20)32-26(21)24-15-19(33-10-12-37-13-11-33)14-23(34(24)25)17-6-8-18(9-7-17)28(29,30)31/h2-9,19,23-25,32H,10-16H2,1H3.

What are the key properties of methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-morpholin-4-yl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 74736443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).