tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate

C24H26BrFN2O3 — CID 68847786

IUPACtert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2ccn3-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C24H26BrFN2O3/c1-24(2,3)31-23(29)27-12-9-17(10-13-27)30-22-6-4-5-20-18(22)11-14-28(20)21-8-7-16(25)15-19(21)26/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3
InChIKeyQELXLLWAPZYDNW-UHFFFAOYSA-N
MW489.39 g/mol
LogP6.31
Rot. Bonds3

About tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate (PubChem CID 68847786) has the molecular formula C24H26BrFN2O3 and a molecular weight of 489.39 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate
PubChem CID68847786
Molecular FormulaC24H26BrFN2O3
Molecular Weight489.39 g/mol
Exact Mass488.11
IUPAC Nametert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3c2ccn3-c2ccc(Br)cc2F)CC1
InChIInChI=1S/C24H26BrFN2O3/c1-24(2,3)31-23(29)27-12-9-17(10-13-27)30-22-6-4-5-20-18(22)11-14-28(20)21-8-7-16(25)15-19(21)26/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3
InChIKeyQELXLLWAPZYDNW-UHFFFAOYSA-N
XLogP6.31
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.39
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate (CID 68847786) is tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc3c2ccn3-c2ccc(Br)cc2F)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is QELXLLWAPZYDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN2O3/c1-24(2,3)31-23(29)27-12-9-17(10-13-27)30-22-6-4-5-20-18(22)11-14-28(20)21-8-7-16(25)15-19(21)26/h4-8,11,14-15,17H,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 489.39 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromo-2-fluorophenyl)indol-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68847786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).