tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate

C20H18BrN3O3 — CID 163259609

IUPACtert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(N2C(=O)c3cccc4c(Br)ccc2c34)C1
InChIInChI=1S/C20H18BrN3O3/c1-19(2,3)27-18(26)23-10-20(9-22,11-23)24-15-8-7-14(21)12-5-4-6-13(16(12)15)17(24)25/h4-8H,10-11H2,1-3H3
InChIKeyIWHHAXMCAAQZBF-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate

tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate (PubChem CID 163259609) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate
PubChem CID163259609
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Nametert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(N2C(=O)c3cccc4c(Br)ccc2c34)C1
InChIInChI=1S/C20H18BrN3O3/c1-19(2,3)27-18(26)23-10-20(9-22,11-23)24-15-8-7-14(21)12-5-4-6-13(16(12)15)17(24)25/h4-8H,10-11H2,1-3H3
InChIKeyIWHHAXMCAAQZBF-UHFFFAOYSA-N
XLogP4.08
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
CID 155208116
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
CID 58320787
tert-butyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)piperazine-1-carboxylate
CID 174971349
ethyl 2-(6-bromo-2-oxobenzo[cd]indol-1-yl)acetate
CID 13084261
tert-butyl 4-(4-bromo-1-methylindol-7-yl)piperazine-1-carboxylate
CID 163231177
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-3,3-difluoropiperidine-1-carboxylate
CID 167470913
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-(3-bromophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 170087679
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate (CID 163259609) is tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(N2C(=O)c3cccc4c(Br)ccc2c34)C1.
What is the InChIKey of tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate?
The InChIKey is IWHHAXMCAAQZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-19(2,3)27-18(26)23-10-20(9-22,11-23)24-15-8-7-14(21)12-5-4-6-13(16(12)15)17(24)25/h4-8H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate?
tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate has a molecular weight of 428.29 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-bromo-2-oxobenzo[cd]indol-1-yl)-3-cyanoazetidine-1-carboxylate is sourced from PubChem (CID 163259609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).