tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate

C21H23BrN2O2 — CID 157452906

IUPACtert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1
InChIInChI=1S/C21H23BrN2O2/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/h6-9,11,19H,4-5,10,12H2,1-3H3/t19-/m0/s1
InChIKeyOHKQFJIRVVTUQT-IBGZPJMESA-N
MW415.33 g/mol
LogP5.63
Rot. Bonds1

About tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 157452906) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
PubChem CID157452906
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC Nametert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1
InChIInChI=1S/C21H23BrN2O2/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/h6-9,11,19H,4-5,10,12H2,1-3H3/t19-/m0/s1
InChIKeyOHKQFJIRVVTUQT-IBGZPJMESA-N
XLogP5.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (1R,3S,5R)-3-[5-(6-bromonaphthalen-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
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tert-butyl 2-[N-(2,6-dimethylnaphthalen-1-yl)-C-methylcarbonimidoyl]pyrrolidine-1-carboxylate
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tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate (CID 157452906) is tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc3cc(Br)ccc3c2C1.
What is the InChIKey of tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is OHKQFJIRVVTUQT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23BrN2O2/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/h6-9,11,19H,4-5,10,12H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 415.33 g/mol, XLogP of 5.63, 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-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 157452906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).