3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate

C32H30F3N3O5 — CID 23519958

IUPAC3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate
SMILESCO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[NH+](Cc2ccccc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H29N3O3.C2HF3O2/c1-35-25-16-23(33(18-25)17-20-7-3-2-4-8-20)19-36-24-11-12-28-22(13-24)15-29(31-28)26-14-21-9-5-6-10-27(21)32-30(26)34;3-2(4,5)1(6)7/h2-15,23,25,31H,16-19H2,1H3,(H,32,34);(H,6,7)/t23-,25-;/m1./s1
InChIKeyHKCVHMWBZDJGOU-ZHEQYFEDSA-N
MW593.60 g/mol
LogP3.23
Rot. Bonds7

About 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate

3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate (PubChem CID 23519958) has the molecular formula C32H30F3N3O5 and a molecular weight of 593.60 g/mol. Its IUPAC name is 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate
PubChem CID23519958
Molecular FormulaC32H30F3N3O5
Molecular Weight593.60 g/mol
Exact Mass593.21
IUPAC Name3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate
SMILESCO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[NH+](Cc2ccccc2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H29N3O3.C2HF3O2/c1-35-25-16-23(33(18-25)17-20-7-3-2-4-8-20)19-36-24-11-12-28-22(13-24)15-29(31-28)26-14-21-9-5-6-10-27(21)32-30(26)34;3-2(4,5)1(6)7/h2-15,23,25,31H,16-19H2,1H3,(H,32,34);(H,6,7)/t23-,25-;/m1./s1
InChIKeyHKCVHMWBZDJGOU-ZHEQYFEDSA-N
XLogP3.23
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(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
2-carboxyethyl-(2-methoxyethyl)-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]methyl]azanium;2,2,2-trifluoroacetate
CID 87774741
[3-(methoxymethyl)-1-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]piperidin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87775739
3-hydroxy-4-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]butanoic acid
CID 11303467
2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]acetonitrile
CID 22668287
methanesulfonic acid;3-[5-[2-[2-methoxyethyl(methyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 10299900
3-[cyclobutyl-[2-[[2-(2-oxo-1H-quinolin-3-yl)-1H-indol-5-yl]oxy]ethyl]amino]propanoic acid
CID 22668289
3-[5-(hydroxymethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 174398264
3-[5-[2-[2-methoxyethyl-[(2-methylpyrimidin-5-yl)methyl]amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668294
3-[5-[2-[2-methoxyethyl(pyrimidin-5-ylmethyl)amino]ethoxy]-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668323
3-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-1H-indol-2-yl]-1H-quinolin-2-one
CID 22668240
3-[5-(methylaminomethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 142218394

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate?
The IUPAC name of 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate (CID 23519958) is 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate is CO[C@@H]1C[C@H](COc2ccc3[nH]c(-c4cc5ccccc5[nH]c4=O)cc3c2)[NH+](Cc2ccccc2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate?
The InChIKey is HKCVHMWBZDJGOU-ZHEQYFEDSA-N. The full InChI is InChI=1S/C30H29N3O3.C2HF3O2/c1-35-25-16-23(33(18-25)17-20-7-3-2-4-8-20)19-36-24-11-12-28-22(13-24)15-29(31-28)26-14-21-9-5-6-10-27(21)32-30(26)34;3-2(4,5)1(6)7/h2-15,23,25,31H,16-19H2,1H3,(H,32,34);(H,6,7)/t23-,25-;/m1./s1.
What are the key properties of 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate?
3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate has a molecular weight of 593.60 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2R,4R)-1-benzyl-4-methoxypyrrolidin-1-ium-2-yl]methoxy]-1H-indol-2-yl]-1H-quinolin-2-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 23519958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).