tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate

C21H25BrN2O2 — CID 58498856

IUPACtert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC2=C(C1)c1ccc(Br)cc1CC2
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-10-4-5-19(24)18-12-16-15-8-7-14(22)11-13(15)6-9-17(16)23-18/h7-8,11,19H,4-6,9-10,12H2,1-3H3
InChIKeyXDXKAEWUEOZJKT-UHFFFAOYSA-N
MW417.35 g/mol
LogP5.35
Rot. Bonds1

About tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 58498856) has the molecular formula C21H25BrN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID58498856
Molecular FormulaC21H25BrN2O2
Molecular Weight417.35 g/mol
Exact Mass416.11
IUPAC Nametert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C1=NC2=C(C1)c1ccc(Br)cc1CC2
InChIInChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-10-4-5-19(24)18-12-16-15-8-7-14(22)11-13(15)6-9-17(16)23-18/h7-8,11,19H,4-6,9-10,12H2,1-3H3
InChIKeyXDXKAEWUEOZJKT-UHFFFAOYSA-N
XLogP5.35
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 157246755
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
tert-butyl (2S)-2-[4-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 157246756
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-fluoro-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161844608
tert-butyl (2S)-2-(7-bromo-6-fluoro-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976932
Tert-butyl 2-(4-bromo-2-methylphenyl)pyrrolidine-1-carboxylate
CID 53419957
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (1R,3S,5R)-3-[4-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58209560
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58209572
tert-butyl (2S)-2-[4-(4-bromo-3-methylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490398

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate (CID 58498856) is tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C1=NC2=C(C1)c1ccc(Br)cc1CC2.
What is the InChIKey of tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is XDXKAEWUEOZJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-10-4-5-19(24)18-12-16-15-8-7-14(22)11-13(15)6-9-17(16)23-18/h7-8,11,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 417.35 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(7-bromo-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58498856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).