1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one

C25H31FN2O — CID 23760772

IUPAC1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H31FN2O/c1-24(2,3)16-23(29)28-18-25(21-15-20(26)9-10-22(21)28)11-13-27(14-12-25)17-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyGDHSTWUIARTMFA-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.14
Rot. Bonds3

About 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one

1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 23760772) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
PubChem CID23760772
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2cc(F)ccc21
InChIInChI=1S/C25H31FN2O/c1-24(2,3)16-23(29)28-18-25(21-15-20(26)9-10-22(21)28)11-13-27(14-12-25)17-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3
InChIKeyGDHSTWUIARTMFA-UHFFFAOYSA-N
XLogP5.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone
CID 23939180
(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23989041
1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 23742124
[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-naphthalen-2-ylmethanone
CID 23937588
N-(2,4-difluorophenyl)-5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23854299
N-(2,4-difluorophenyl)-5-fluoro-1'-(naphthalen-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23997128
1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one
CID 23770953
(3,5-dimethyl-1,2-oxazol-4-yl)-[5-fluoro-1'-[(4-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23935569
1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23820634
[1'-[(3-chlorophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 23884017
1-[5-fluoro-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-3-methylbut-2-en-1-one
CID 23733302
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302

Frequently Asked Questions

What is the IUPAC name of 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one (CID 23760772) is 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC2(CCN(Cc3ccccc3)CC2)c2cc(F)ccc21.
What is the InChIKey of 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is GDHSTWUIARTMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-24(2,3)16-23(29)28-18-25(21-15-20(26)9-10-22(21)28)11-13-27(14-12-25)17-19-7-5-4-6-8-19/h4-10,15H,11-14,16-18H2,1-3H3.
What are the key properties of 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one?
1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 394.53 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 23760772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).