1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

C23H21F3N2O4S — CID 155857961

IUPAC1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccsc2)c2ccccc2C12CCN(Cc1ccco1)CC2
InChIInChI=1S/C21H20N2O2S.C2HF3O2/c24-20-21(8-10-22(11-9-21)14-17-4-3-12-25-17)18-5-1-2-6-19(18)23(20)16-7-13-26-15-16;3-2(4,5)1(6)7/h1-7,12-13,15H,8-11,14H2;(H,6,7)
InChIKeyXEQPQKULFZDSNX-UHFFFAOYSA-N
MW478.49 g/mol
LogP5.19
Rot. Bonds3

About 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid

1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155857961) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
PubChem CID155857961
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1N(c2ccsc2)c2ccccc2C12CCN(Cc1ccco1)CC2
InChIInChI=1S/C21H20N2O2S.C2HF3O2/c24-20-21(8-10-22(11-9-21)14-17-4-3-12-25-17)18-5-1-2-6-19(18)23(20)16-7-13-26-15-16;3-2(4,5)1(6)7/h1-7,12-13,15H,8-11,14H2;(H,6,7)
InChIKeyXEQPQKULFZDSNX-UHFFFAOYSA-N
XLogP5.19
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-(furan-2-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841444
1-benzyl-1'-(furan-2-ylmethyl)spiro[indole-3,4'-piperidine]-2-one
CID 97375659
1'-(furan-2-ylmethyl)-1-(2-methoxyethyl)spiro[indole-3,4'-piperidine]-2-one
CID 97375643
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
1'-(furan-2-ylmethyl)-1-(2-methylpropyl)spiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155826861
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078
9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746910
[7-(furan-2-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]-thiophen-3-ylmethanone
CID 97412792
8-(furan-2-ylmethyl)-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155830504
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
N-[7-(furan-2-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 155845063
(3R)-1-(cyclopropylmethyl)-1'-(furan-2-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 97415648

Frequently Asked Questions

What is the IUPAC name of 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid (CID 155857961) is 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1N(c2ccsc2)c2ccccc2C12CCN(Cc1ccco1)CC2.
What is the InChIKey of 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XEQPQKULFZDSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S.C2HF3O2/c24-20-21(8-10-22(11-9-21)14-17-4-3-12-25-17)18-5-1-2-6-19(18)23(20)16-7-13-26-15-16;3-2(4,5)1(6)7/h1-7,12-13,15H,8-11,14H2;(H,6,7).
What are the key properties of 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid?
1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 478.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(furan-2-ylmethyl)-1-thiophen-3-ylspiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).