tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

C23H30BrFN2O2 — CID 176563493

IUPACtert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3ccc4c(F)c(Br)ccc43)CC2)CC1
InChIInChI=1S/C23H30BrFN2O2/c1-22(2,3)29-21(28)26-14-11-23(12-15-26)9-6-16(7-10-23)27-13-8-17-19(27)5-4-18(24)20(17)25/h4-5,8,13,16H,6-7,9-12,14-15H2,1-3H3
InChIKeyWLZREFVIJXCUFZ-UHFFFAOYSA-N
MW465.41 g/mol
LogP6.68
Rot. Bonds1

About tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate (PubChem CID 176563493) has the molecular formula C23H30BrFN2O2 and a molecular weight of 465.41 g/mol. Its IUPAC name is tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
PubChem CID176563493
Molecular FormulaC23H30BrFN2O2
Molecular Weight465.41 g/mol
Exact Mass464.15
IUPAC Nametert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCC(n3ccc4c(F)c(Br)ccc43)CC2)CC1
InChIInChI=1S/C23H30BrFN2O2/c1-22(2,3)29-21(28)26-14-11-23(12-15-26)9-6-16(7-10-23)27-13-8-17-19(27)5-4-18(24)20(17)25/h4-5,8,13,16H,6-7,9-12,14-15H2,1-3H3
InChIKeyWLZREFVIJXCUFZ-UHFFFAOYSA-N
XLogP6.68
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(5-bromo-6-fluoropyrrolo[2,3-b]pyridin-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 176563747
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 9-(azetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 66850495
tert-butyl 4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-4,6-difluoroindol-1-yl]piperidine-1-carboxylate
CID 176562903
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 9-(1-fluorocyclopropanecarbonyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171832484
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-[5-(3-fluorophenyl)sulfonylindol-1-yl]piperidine-1-carboxylate;hydrochloride
CID 69234975
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
tert-butyl (3R)-3-(3-bromo-2-methylphenoxy)-8-azaspiro[4.5]decane-8-carboxylate
CID 170529733
tert-butyl 9-[2-[(3-fluoro-4-iodo-2-pyridinyl)oxy]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 176890575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate (CID 176563493) is tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCC(n3ccc4c(F)c(Br)ccc43)CC2)CC1.
What is the InChIKey of tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
The InChIKey is WLZREFVIJXCUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrFN2O2/c1-22(2,3)29-21(28)26-14-11-23(12-15-26)9-6-16(7-10-23)27-13-8-17-19(27)5-4-18(24)20(17)25/h4-5,8,13,16H,6-7,9-12,14-15H2,1-3H3.
What are the key properties of tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate?
tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate has a molecular weight of 465.41 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(5-bromo-4-fluoroindol-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 176563493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).