1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone

C31H34BrFN2O2 — CID 23742124

IUPAC1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CC3(CCN(Cc4ccc(Br)cc4)CC3)c3cc(F)ccc32)cc1
InChIInChI=1S/C31H34BrFN2O2/c1-30(2,3)23-6-11-26(12-7-23)37-20-29(36)35-21-31(27-18-25(33)10-13-28(27)35)14-16-34(17-15-31)19-22-4-8-24(32)9-5-22/h4-13,18H,14-17,19-21H2,1-3H3
InChIKeyYJSGUAVZEUIZDN-UHFFFAOYSA-N
MW565.53 g/mol
LogP6.85
Rot. Bonds5

About 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone

1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone (PubChem CID 23742124) has the molecular formula C31H34BrFN2O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone
PubChem CID23742124
Molecular FormulaC31H34BrFN2O2
Molecular Weight565.53 g/mol
Exact Mass564.18
IUPAC Name1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2CC3(CCN(Cc4ccc(Br)cc4)CC3)c3cc(F)ccc32)cc1
InChIInChI=1S/C31H34BrFN2O2/c1-30(2,3)23-6-11-26(12-7-23)37-20-29(36)35-21-31(27-18-25(33)10-13-28(27)35)14-16-34(17-15-31)19-22-4-8-24(32)9-5-22/h4-13,18H,14-17,19-21H2,1-3H3
InChIKeyYJSGUAVZEUIZDN-UHFFFAOYSA-N
XLogP6.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone (CID 23742124) is 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)N2CC3(CCN(Cc4ccc(Br)cc4)CC3)c3cc(F)ccc32)cc1.
What is the InChIKey of 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone?
The InChIKey is YJSGUAVZEUIZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrFN2O2/c1-30(2,3)23-6-11-26(12-7-23)37-20-29(36)35-21-31(27-18-25(33)10-13-28(27)35)14-16-34(17-15-31)19-22-4-8-24(32)9-5-22/h4-13,18H,14-17,19-21H2,1-3H3.
What are the key properties of 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone?
1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 565.53 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(4-bromophenyl)methyl]-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 23742124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).