methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

C25H25F4N3O2 — CID 74451138

IUPACmethyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCC(F)(F)F)CC(c3ccccc3F)N12
InChIInChI=1S/C25H25F4N3O2/c1-34-24(33)22-12-17-15-6-3-5-9-19(15)31-23(17)21-11-14(30-13-25(27,28)29)10-20(32(21)22)16-7-2-4-8-18(16)26/h2-9,14,20-22,30-31H,10-13H2,1H3
InChIKeyDBRKEBWNZAKPKM-UHFFFAOYSA-N
MW475.49 g/mol
LogP4.80
Rot. Bonds4

About methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate

methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (PubChem CID 74451138) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
PubChem CID74451138
Molecular FormulaC25H25F4N3O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Namemethyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
SMILESCOC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCC(F)(F)F)CC(c3ccccc3F)N12
InChIInChI=1S/C25H25F4N3O2/c1-34-24(33)22-12-17-15-6-3-5-9-19(15)31-23(17)21-11-14(30-13-25(27,28)29)10-20(32(21)22)16-7-2-4-8-18(16)26/h2-9,14,20-22,30-31H,10-13H2,1H3
InChIKeyDBRKEBWNZAKPKM-UHFFFAOYSA-N
XLogP4.80
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389654
methyl (2R,4S,6S,12bR)-4-(2-fluorophenyl)-2-[(1-methylpyrrol-2-yl)methylamino]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389801
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl 2-(2-acetamidoethylamino)-4-[4-(trifluoromethyl)phenyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74736452
methyl 4-(3,4-difluorophenyl)-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 75061432
methyl (2S,4S,6S,12bR)-2-(2-acetamidoethylamino)-4-(4-chloro-3-fluorophenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991359
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl (2R,4S,6S,12bR)-4-phenyl-2-(pyridin-3-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991343
methyl (2S,4S,6S,12bR)-2-(2-hydroxyethylamino)-4-(4-propan-2-ylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 40780343
methyl 2-(2-acetamidoethylamino)-4-(4-methylphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451133
methyl (2S,4S,6S,12bR)-2-(2-methoxyethylamino)-4-(3-methoxyphenyl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389984

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate (CID 74451138) is methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is COC(=O)C1Cc2c([nH]c3ccccc23)C2CC(NCC(F)(F)F)CC(c3ccccc3F)N12.
What is the InChIKey of methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
The InChIKey is DBRKEBWNZAKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c1-34-24(33)22-12-17-15-6-3-5-9-19(15)31-23(17)21-11-14(30-13-25(27,28)29)10-20(32(21)22)16-7-2-4-8-18(16)26/h2-9,14,20-22,30-31H,10-13H2,1H3.
What are the key properties of methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate?
methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate has a molecular weight of 475.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate is sourced from PubChem (CID 74451138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).