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

C23H27BrN2O3 — CID 157380269

IUPACtert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](C2=Nc3ccc4cc(Br)ccc4c3C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H27BrN2O3/c1-23(2,3)29-22(27)26-12-14(13-28-4)9-21(26)20-11-18-17-7-6-16(24)10-15(17)5-8-19(18)25-20/h5-8,10,14,21H,9,11-13H2,1-4H3/t14-,21-/m0/s1
InChIKeyZLRKDXMGCQKGDN-QKKBWIMNSA-N
MW459.38 g/mol
LogP5.50
Rot. Bonds3

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

tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 157380269) has the molecular formula C23H27BrN2O3 and a molecular weight of 459.38 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID157380269
Molecular FormulaC23H27BrN2O3
Molecular Weight459.38 g/mol
Exact Mass458.12
IUPAC Nametert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@@H](C2=Nc3ccc4cc(Br)ccc4c3C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H27BrN2O3/c1-23(2,3)29-22(27)26-12-14(13-28-4)9-21(26)20-11-18-17-7-6-16(24)10-15(17)5-8-19(18)25-20/h5-8,10,14,21H,9,11-13H2,1-4H3/t14-,21-/m0/s1
InChIKeyZLRKDXMGCQKGDN-QKKBWIMNSA-N
XLogP5.50
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[5-(7-bromo-9,9,10,10-tetrafluorophenanthren-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-(7-bromo-6-fluoro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
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CID 58498980
tert-butyl N-[(8-bromo-3,4-dihydrobenzo[h]quinolin-2-yl)methyl]-N-propylcarbamate
CID 123439689
tert-butyl 3-[N-(6-bromonaphthalen-2-yl)-C-methylcarbonimidoyl]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;methane
CID 158739017
tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
CID 157380270
tert-butyl (2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 157452906
(2S)-1-[(2S)-2-(7-bromo-1H-benzo[e]indol-2-yl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157452907
(2S)-1-[(2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 157740353
tert-butyl (2S,4R)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 157770333

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 157380269) is tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](C2=Nc3ccc4cc(Br)ccc4c3C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZLRKDXMGCQKGDN-QKKBWIMNSA-N. The full InChI is InChI=1S/C23H27BrN2O3/c1-23(2,3)29-22(27)26-12-14(13-28-4)9-21(26)20-11-18-17-7-6-16(24)10-15(17)5-8-19(18)25-20/h5-8,10,14,21H,9,11-13H2,1-4H3/t14-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(7-bromo-1H-benzo[e]indol-2-yl)-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 157380269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).