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

C18H23BrN2O2 — CID 58384646

IUPACtert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C2=Nc3ccc(Br)cc3C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O2/c1-11-5-8-16(21(11)17(22)23-18(2,3)4)15-10-12-9-13(19)6-7-14(12)20-15/h6-7,9,11,16H,5,8,10H2,1-4H3/t11-,16-/m0/s1
InChIKeyKELNPVPWMTWQIR-ZBEGNZNMSA-N
MW379.30 g/mol
LogP4.87
Rot. Bonds1

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

tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate (PubChem CID 58384646) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
PubChem CID58384646
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC Nametert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC[C@@H](C2=Nc3ccc(Br)cc3C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H23BrN2O2/c1-11-5-8-16(21(11)17(22)23-18(2,3)4)15-10-12-9-13(19)6-7-14(12)20-15/h6-7,9,11,16H,5,8,10H2,1-4H3/t11-,16-/m0/s1
InChIKeyKELNPVPWMTWQIR-ZBEGNZNMSA-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

Analyze tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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
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,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate (CID 58384646) is tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate is C[C@H]1CC[C@@H](C2=Nc3ccc(Br)cc3C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate?
The InChIKey is KELNPVPWMTWQIR-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c1-11-5-8-16(21(11)17(22)23-18(2,3)4)15-10-12-9-13(19)6-7-14(12)20-15/h6-7,9,11,16H,5,8,10H2,1-4H3/t11-,16-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-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,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58384646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).