tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate

C24H26BrFN2O2 — CID 11081228

IUPACtert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H26BrFN2O2/c1-24(2,3)30-23(29)27-12-10-16(11-13-27)21-15-28(19-7-5-18(26)6-8-19)22-9-4-17(25)14-20(21)22/h4-9,14-16H,10-13H2,1-3H3
InChIKeyJYBBZSCBSVBTFX-UHFFFAOYSA-N
MW473.39 g/mol
LogP6.65
Rot. Bonds2

About tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate (PubChem CID 11081228) has the molecular formula C24H26BrFN2O2 and a molecular weight of 473.39 g/mol. Its IUPAC name is tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate
PubChem CID11081228
Molecular FormulaC24H26BrFN2O2
Molecular Weight473.39 g/mol
Exact Mass472.12
IUPAC Nametert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1
InChIInChI=1S/C24H26BrFN2O2/c1-24(2,3)30-23(29)27-12-10-16(11-13-27)21-15-28(19-7-5-18(26)6-8-19)22-9-4-17(25)14-20(21)22/h4-9,14-16H,10-13H2,1-3H3
InChIKeyJYBBZSCBSVBTFX-UHFFFAOYSA-N
XLogP6.65
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate (CID 11081228) is tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Br)cc23)CC1.
What is the InChIKey of tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate?
The InChIKey is JYBBZSCBSVBTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O2/c1-24(2,3)30-23(29)27-12-10-16(11-13-27)21-15-28(19-7-5-18(26)6-8-19)22-9-4-17(25)14-20(21)22/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-bromo-1-(4-fluorophenyl)indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11081228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).