tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate

C17H20BrFN2O2 — CID 157256602

IUPACtert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-9-12(19)8-15(21)14-7-10-6-11(18)4-5-13(10)20-14/h4-6,12,15H,7-9H2,1-3H3/t12-,15-/m0/s1
InChIKeyQYEFWQMYKHAKAX-WFASDCNBSA-N
MW383.26 g/mol
LogP4.43
Rot. Bonds1

About tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 157256602) has the molecular formula C17H20BrFN2O2 and a molecular weight of 383.26 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID157256602
Molecular FormulaC17H20BrFN2O2
Molecular Weight383.26 g/mol
Exact Mass382.07
IUPAC Nametert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(Br)cc2C1
InChIInChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-9-12(19)8-15(21)14-7-10-6-11(18)4-5-13(10)20-14/h4-6,12,15H,7-9H2,1-3H3/t12-,15-/m0/s1
InChIKeyQYEFWQMYKHAKAX-WFASDCNBSA-N
XLogP4.43
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 54.43
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-4-fluoroindoline-1-carboxylate
CID 66823682
5-Bromo-6-fluoro-2,3-dihydroindole-1-carboxylic acid tert-butyl ester
CID 121373071
tert-butyl (2S)-2-(5-bromo-3H-indol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 159579340
tert-butyl 5-bromo-2-(trifluoromethyl)-2,3-dihydro-1H-indole-1-carboxylate
CID 165922259
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 (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
tert-butyl 2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58403878
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,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate (CID 157256602) is tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C1=Nc2ccc(Br)cc2C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is QYEFWQMYKHAKAX-WFASDCNBSA-N. The full InChI is InChI=1S/C17H20BrFN2O2/c1-17(2,3)23-16(22)21-9-12(19)8-15(21)14-7-10-6-11(18)4-5-13(10)20-14/h4-6,12,15H,7-9H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 383.26 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 157256602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).