2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O5 — CID 171689875

IUPAC2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C20H25N3O.2C2HF3O2/c24-13-12-23-16-20(18-5-1-2-6-19(18)23)7-10-22(11-8-20)15-17-4-3-9-21-14-17;2*3-2(4,5)1(6)7/h1-6,9,14,24H,7-8,10-13,15-16H2;2*(H,6,7)
InChIKeyXXESYLJUJGGQSX-UHFFFAOYSA-N
MW551.48 g/mol
LogP3.69
Rot. Bonds4

About 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171689875) has the molecular formula C24H27F6N3O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
PubChem CID171689875
Molecular FormulaC24H27F6N3O5
Molecular Weight551.48 g/mol
Exact Mass551.19
IUPAC Name2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C20H25N3O.2C2HF3O2/c24-13-12-23-16-20(18-5-1-2-6-19(18)23)7-10-22(11-8-20)15-17-4-3-9-21-14-17;2*3-2(4,5)1(6)7/h1-6,9,14,24H,7-8,10-13,15-16H2;2*(H,6,7)
InChIKeyXXESYLJUJGGQSX-UHFFFAOYSA-N
XLogP3.69
TPSA114.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 171697221
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
7-(pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
8-(furan-2-ylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155838715
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
1'-ethylsulfonyl-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 171692906
5-methyl-2-(2-methylpropyl)-1'-(pyridin-3-ylmethyl)spiro[6H-pyrazolo[4,3-c]pyridine-7,4'-piperidine]-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155840036
7-ethylsulfonyl-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155826705
N-(cyclopropylmethyl)-2-[1'-(pyridin-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155829419

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 171689875) is 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OCCN1CC2(CCN(Cc3cccnc3)CC2)c2ccccc21.
What is the InChIKey of 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XXESYLJUJGGQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2C2HF3O2/c24-13-12-23-16-20(18-5-1-2-6-19(18)23)7-10-22(11-8-20)15-17-4-3-9-21-14-17;2*3-2(4,5)1(6)7/h1-6,9,14,24H,7-8,10-13,15-16H2;2*(H,6,7).
What are the key properties of 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?
2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.48 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(pyridin-3-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171689875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).