1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

C22H25F3N2O3S — CID 118743276

IUPAC1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CCN(Cc3ccsc3)C2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-15(2)11-22-18-6-4-3-5-17(18)20(19(22)23)8-9-21(14-20)12-16-7-10-24-13-16;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3;(H,6,7)
InChIKeyRQYDAEWSAAZAOA-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.53
Rot. Bonds4

About 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid

1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743276) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743276
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC Name1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1C(=O)C2(CCN(Cc3ccsc3)C2)c2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2OS.C2HF3O2/c1-15(2)11-22-18-6-4-3-5-17(18)20(19(22)23)8-9-21(14-20)12-16-7-10-24-13-16;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3;(H,6,7)
InChIKeyRQYDAEWSAAZAOA-UHFFFAOYSA-N
XLogP4.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(dimethylamino)phenyl]-N-[[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527251
2-[1'-[(5-methyl-2-thienyl)methyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide
CID 56892949
1-Methyl-1'-[(5-methylthiophen-2-yl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 97375629
(5S,9S)-7-(3-fluorobenzoyl)-9-methyl-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471809
1-(2-Methylpropyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 118739701
1-(Cyclopropylmethyl)-1'-[(5-methylthiophen-2-yl)methyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 118743275
1-(2-Methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 118743277
1-(2-Methylpropyl)-1'-(thiophen-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 118743279
1-Methyl-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 134791822
CID 134794860
CID 134794860
1,3-Dimethyl-3-(5-methylthiophen-2-yl)indol-2-one
CID 139255176
Tert-butyl 2-oxo-3-(thiophen-2-ylmethyl)-3-(trifluoromethyl)indole-1-carboxylate
CID 134962122

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid (CID 118743276) is 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is CC(C)CN1C(=O)C2(CCN(Cc3ccsc3)C2)c2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is RQYDAEWSAAZAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS.C2HF3O2/c1-15(2)11-22-18-6-4-3-5-17(18)20(19(22)23)8-9-21(14-20)12-16-7-10-24-13-16;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12,14H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid?
1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).