tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate

C18H22ClFN2O2 — CID 67536936

IUPACtert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(F)ccc(Cl)c3[nH]2)C1
InChIInChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-11(10-22)15-9-12-14(20)7-6-13(19)16(12)21-15/h6-7,9,11,21H,4-5,8,10H2,1-3H3
InChIKeyIZXSZPUAJUNTET-UHFFFAOYSA-N
MW352.84 g/mol
LogP5.07
Rot. Bonds1

About tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate

tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate (PubChem CID 67536936) has the molecular formula C18H22ClFN2O2 and a molecular weight of 352.84 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
PubChem CID67536936
Molecular FormulaC18H22ClFN2O2
Molecular Weight352.84 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(F)ccc(Cl)c3[nH]2)C1
InChIInChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-11(10-22)15-9-12-14(20)7-6-13(19)16(12)21-15/h6-7,9,11,21H,4-5,8,10H2,1-3H3
InChIKeyIZXSZPUAJUNTET-UHFFFAOYSA-N
XLogP5.07
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate (CID 67536936) is tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3c(F)ccc(Cl)c3[nH]2)C1.
What is the InChIKey of tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate?
The InChIKey is IZXSZPUAJUNTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN2O2/c1-18(2,3)24-17(23)22-8-4-5-11(10-22)15-9-12-14(20)7-6-13(19)16(12)21-15/h6-7,9,11,21H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate has a molecular weight of 352.84 g/mol, XLogP of 5.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).