tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate

C17H21BrN2O2 — CID 58032049

IUPACtert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14/h6-7,9,15H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyWGHQUZQKUGLOOB-HNNXBMFYSA-N
MW365.27 g/mol
LogP4.48
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58032049) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58032049
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nametert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14/h6-7,9,15H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyWGHQUZQKUGLOOB-HNNXBMFYSA-N
XLogP4.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-bromo-2,3-dihydro-1H-indole-1-carboxylate
CID 21865438
4-(5-Bromo-2,3-Dihydro-Indol-1-Yl)-Piperidine-1-Carboxylic Acid Tert-Butyl Ester
CID 22029161
tert-butyl 5-bromo-3,3-dimethyl-2,3-dihydro-1H-indole-1-carboxylate
CID 82490308
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 (2S)-2-(6-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58226651
tert-butyl (2S)-2-(6-bromo-3H-indol-2-yl)piperidine-1-carboxylate
CID 58316335
tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
CID 58384646
1-[(2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 58384650
tert-butyl 2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58403878
tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490445
tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate (CID 58032049) is tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is WGHQUZQKUGLOOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-8-4-5-15(20)14-10-11-9-12(18)6-7-13(11)19-14/h6-7,9,15H,4-5,8,10H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 4.48, 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-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58032049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).