1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone

C29H33FN2OS — CID 23939180

IUPAC1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CN(C(=O)Cc2cccs2)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H33FN2OS/c1-28(2,3)22-8-6-21(7-9-22)19-31-14-12-29(13-15-31)20-32(26-11-10-23(30)17-25(26)29)27(33)18-24-5-4-16-34-24/h4-11,16-17H,12-15,18-20H2,1-3H3
InChIKeyJODPFPGAMDMABA-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.31
Rot. Bonds4

About 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone

1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone (PubChem CID 23939180) has the molecular formula C29H33FN2OS and a molecular weight of 476.66 g/mol. Its IUPAC name is 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone
PubChem CID23939180
Molecular FormulaC29H33FN2OS
Molecular Weight476.66 g/mol
Exact Mass476.23
IUPAC Name1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone
SMILESCC(C)(C)c1ccc(CN2CCC3(CC2)CN(C(=O)Cc2cccs2)c2ccc(F)cc23)cc1
InChIInChI=1S/C29H33FN2OS/c1-28(2,3)22-8-6-21(7-9-22)19-31-14-12-29(13-15-31)20-32(26-11-10-23(30)17-25(26)29)27(33)18-24-5-4-16-34-24/h4-11,16-17H,12-15,18-20H2,1-3H3
InChIKeyJODPFPGAMDMABA-UHFFFAOYSA-N
XLogP6.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1'-benzyl-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-3,3-dimethylbutan-1-one
CID 23760772
1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 23742124
(4-tert-butylphenyl)-[5-fluoro-1'-[(3-methylphenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23989041
1-[5-methyl-1'-(3-methylbut-2-enyl)spiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone
CID 23961555
(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
N-(2,4-difluorophenyl)-5-fluoro-1'-(naphthalen-2-ylmethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23997128
1'-[(4-cyanophenyl)methyl]-N-(2,6-dimethylphenyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 23820634
methyl 4-[[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23790401
4-[[1-(2,4-dichlorobenzoyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 23962082
methyl 4-[[1-[(4-chlorophenyl)carbamoyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23764355
methyl 4-[[5-fluoro-1-[(4-methylphenyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]methyl]benzoate
CID 23936369
(2,4-dichlorophenyl)-[5-fluoro-1'-[(4-nitrophenyl)methyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 23855583

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone (CID 23939180) is 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone is CC(C)(C)c1ccc(CN2CCC3(CC2)CN(C(=O)Cc2cccs2)c2ccc(F)cc23)cc1.
What is the InChIKey of 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JODPFPGAMDMABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2OS/c1-28(2,3)22-8-6-21(7-9-22)19-31-14-12-29(13-15-31)20-32(26-11-10-23(30)17-25(26)29)27(33)18-24-5-4-16-34-24/h4-11,16-17H,12-15,18-20H2,1-3H3.
What are the key properties of 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone?
1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 476.66 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(4-tert-butylphenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 23939180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).