4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O5 — CID 166721128

IUPAC4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESNCC1CCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c20-13-14-7-11-22(12-8-14)15-5-9-19(10-6-15)16-3-1-2-4-17(16)21-18(19)23;2*3-2(4,5)1(6)7/h1-4,14-15H,5-13,20H2,(H,21,23);2*(H,6,7)
InChIKeyMZBVIUZRXHVDRZ-UHFFFAOYSA-N
MW541.49 g/mol
LogP3.76
Rot. Bonds2

About 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)

4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 166721128) has the molecular formula C23H29F6N3O5 and a molecular weight of 541.49 g/mol. Its IUPAC name is 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID166721128
Molecular FormulaC23H29F6N3O5
Molecular Weight541.49 g/mol
Exact Mass541.20
IUPAC Name4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESNCC1CCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O.2C2HF3O2/c20-13-14-7-11-22(12-8-14)15-5-9-19(10-6-15)16-3-1-2-4-17(16)21-18(19)23;2*3-2(4,5)1(6)7/h1-4,14-15H,5-13,20H2,(H,21,23);2*(H,6,7)
InChIKeyMZBVIUZRXHVDRZ-UHFFFAOYSA-N
XLogP3.76
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.49
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
CID 166721147
1'-(thiophen-3-ylmethyl)spiro[1H-indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155841078
4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
CID 134431872
(3R)-1'-(2,2,2-trifluoroacetyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 125183618
1'-(oxetan-3-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 141437837
ethyl 2,8-diazaspiro[4.5]decane-2-carboxylate;ethyl 8-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate;methane;spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 159394805
ethanol;4'-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;methane;molecular hydrogen
CID 142322560
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
1'-(cyclohexylmethyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 134788957
1'-(oxetane-2-carbonyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901883

Frequently Asked Questions

What is the IUPAC name of 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) (CID 166721128) is 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) is NCC1CCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MZBVIUZRXHVDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.2C2HF3O2/c20-13-14-7-11-22(12-8-14)15-5-9-19(10-6-15)16-3-1-2-4-17(16)21-18(19)23;2*3-2(4,5)1(6)7/h1-4,14-15H,5-13,20H2,(H,21,23);2*(H,6,7).
What are the key properties of 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)?
4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 541.49 g/mol, XLogP of 3.76, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 166721128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).