methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C28H30F3N3O4 — CID 44716515

About methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 44716515) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• PubChem CID: 44716515
• Molecular Formula: C28H30F3N3O4
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.22
• IUPAC Name: methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
• SMILES: COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](N3CC[C@@H](O)C3)C[C@@H](c3ccc(OC(F)(F)F)cc3)N12
• InChI: InChI=1S/C28H30F3N3O4/c1-37-27(36)25-14-21-20-4-2-3-5-22(20)32-26(21)24-13-17(33-11-10-18(35)15-33)12-23(34(24)25)16-6-8-19(9-7-16)38-28(29,30)31/h2-9,17-18,23-25,32,35H,10-15H2,1H3/t17-,18-,23+,24+,25+/m1/s1
• InChIKey: BQYYWSOYJCRCGF-GBFRIWJRSA-N
• XLogP: 4.48
• TPSA: 78.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 44716515) is methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

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

The canonical SMILES for methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@H](N3CC[C@@H](O)C3)C[C@@H](c3ccc(OC(F)(F)F)cc3)N12.

What is the InChIKey of methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?

The InChIKey is BQYYWSOYJCRCGF-GBFRIWJRSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-37-27(36)25-14-21-20-4-2-3-5-22(20)32-26(21)24-13-17(33-11-10-18(35)15-33)12-23(34(24)25)16-6-8-19(9-7-16)38-28(29,30)31/h2-9,17-18,23-25,32,35H,10-15H2,1H3/t17-,18-,23+,24+,25+/m1/s1.

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

methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 529.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,6S,12bS)-2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-[4-(trifluoromethoxy)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 44716515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).