tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate

C18H23BrN2O2 — CID 58316335

IUPACtert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C1=Nc2cc(Br)ccc2C1
InChIInChI=1S/C18H23BrN2O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-10-12-7-8-13(19)11-14(12)20-15/h7-8,11,16H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeyRUGXFCBVGQIENR-INIZCTEOSA-N
MW379.30 g/mol
LogP4.87
Rot. Bonds1

About tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate

tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate (PubChem CID 58316335) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate
PubChem CID58316335
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Nametert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C1=Nc2cc(Br)ccc2C1
InChIInChI=1S/C18H23BrN2O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-10-12-7-8-13(19)11-14(12)20-15/h7-8,11,16H,4-6,9-10H2,1-3H3/t16-/m0/s1
InChIKeyRUGXFCBVGQIENR-INIZCTEOSA-N
XLogP4.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665
tert-butyl 7-bromo-2-ethyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589358
tert-butyl 7-bromo-2-ethyl-6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589361
tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 157256602
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 159579340
Tert-butyl 4-(2-bromophenyl)iminopiperidine-1-carboxylate
CID 11810337
1-[1-(t-Butoxycarbonyl)piperidin-4-yl]-6-bromoindoline
CID 22038034
tert-Butyl 7-bromo-3,4-dihydroquinoline-1(2H)-carboxylate
CID 56776933
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58032049
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58226651
tert-butyl (3R)-3-(6-bromo-3H-indol-2-yl)morpholine-4-carboxylate
CID 58316093

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate (CID 58316335) is tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C1=Nc2cc(Br)ccc2C1.
What is the InChIKey of tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate?
The InChIKey is RUGXFCBVGQIENR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-18(2,3)23-17(22)21-9-5-4-6-16(21)15-10-12-7-8-13(19)11-14(12)20-15/h7-8,11,16H,4-6,9-10H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate has a molecular weight of 379.30 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58316335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).