[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C32H29F3N3O5+ — CID 87775725

IUPAC[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[N+](Cc2ccccc2)(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C32H28F3N3O5/c1-41-25-16-23(38(18-25,43-31(40)32(33,34)35)17-20-7-3-2-4-8-20)19-42-24-11-12-28-22(13-24)15-29(36-28)26-14-21-9-5-6-10-27(21)37-30(26)39/h2-15,23,25,36H,16-19H2,1H3/p+1/t23-,25-,38?/m1/s1
InChIKeySZMONWYDJHSYAC-HYXUGZOWSA-O
MW592.59 g/mol
LogP5.88
Rot. Bonds8

About [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87775725) has the molecular formula C32H29F3N3O5+ and a molecular weight of 592.59 g/mol. Its IUPAC name is [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87775725
Molecular FormulaC32H29F3N3O5+
Molecular Weight592.59 g/mol
Exact Mass592.21
IUPAC Name[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[N+](Cc2ccccc2)(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C32H28F3N3O5/c1-41-25-16-23(38(18-25,43-31(40)32(33,34)35)17-20-7-3-2-4-8-20)19-42-24-11-12-28-22(13-24)15-29(36-28)26-14-21-9-5-6-10-27(21)37-30(26)39/h2-15,23,25,36H,16-19H2,1H3/p+1/t23-,25-,38?/m1/s1
InChIKeySZMONWYDJHSYAC-HYXUGZOWSA-O
XLogP5.88
TPSA93.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87775725) is [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is CO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[N+](Cc2ccccc2)(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is SZMONWYDJHSYAC-HYXUGZOWSA-O. The full InChI is InChI=1S/C32H28F3N3O5/c1-41-25-16-23(38(18-25,43-31(40)32(33,34)35)17-20-7-3-2-4-8-20)19-42-24-11-12-28-22(13-24)15-29(36-28)26-14-21-9-5-6-10-27(21)37-30(26)39/h2-15,23,25,36H,16-19H2,1H3/p+1/t23-,25-,38?/m1/s1.
What are the key properties of [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 592.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-1-benzyl-4-methoxy-2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxymethyl]pyrrolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87775725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).