7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]

C22H21BrN2O — CID 11246835

IUPAC7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]
SMILESBrc1cc(-c2ccc3c(c2)CC=N3)cc2c1OC1(C2)CN2CCC1CC2
InChIInChI=1S/C22H21BrN2O/c23-19-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-12-22(26-21(17)19)13-25-7-4-18(22)5-8-25/h1-2,6,9-11,18H,3-5,7-8,12-13H2
InChIKeyLBPPGNHLYHDYQX-UHFFFAOYSA-N
MW409.33 g/mol
LogP4.77
Rot. Bonds1

About 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]

7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran] (PubChem CID 11246835) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran].

Molecular Properties

Compound Name7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]
PubChem CID11246835
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]
SMILESBrc1cc(-c2ccc3c(c2)CC=N3)cc2c1OC1(C2)CN2CCC1CC2
InChIInChI=1S/C22H21BrN2O/c23-19-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-12-22(26-21(17)19)13-25-7-4-18(22)5-8-25/h1-2,6,9-11,18H,3-5,7-8,12-13H2
InChIKeyLBPPGNHLYHDYQX-UHFFFAOYSA-N
XLogP4.77
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5'-(5-chlorothiophen-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10246215
5-[(3R)-spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]-5'-yl]furan-2-carbaldehyde
CID 59560532
5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11404096
(3R)-5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11483685
(3R)-5'-(2-fluorophenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 58925144
(3R)-5'-(5-chlorothiophen-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10246214
(5R)-3-(3-bromo-1-benzothiophen-5-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11647636
(5S)-3-(4-thiophen-3-ylthiophen-2-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 91348853
(3R)-5'-[2-(trifluoromethyl)-1,3-thiazol-5-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 10215687
(3R)-5'-furo[3,2-b]pyridin-3-ylspiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 11439014
3-[4-(furan-3-yl)thiophen-2-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 69057095
(3R)-5'-(1-phenylethenyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-furo[2,3-b]pyridine]
CID 69065195

Frequently Asked Questions

What is the IUPAC name of 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]?
The IUPAC name of 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran] (CID 11246835) is 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran].
What is the SMILES notation for 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]?
The canonical SMILES for 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran] is Brc1cc(-c2ccc3c(c2)CC=N3)cc2c1OC1(C2)CN2CCC1CC2.
What is the InChIKey of 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]?
The InChIKey is LBPPGNHLYHDYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O/c23-19-11-16(14-1-2-20-15(9-14)3-6-24-20)10-17-12-22(26-21(17)19)13-25-7-4-18(22)5-8-25/h1-2,6,9-11,18H,3-5,7-8,12-13H2.
What are the key properties of 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran]?
7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran] has a molecular weight of 409.33 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-bromo-5'-(3H-indol-5-yl)spiro[1-azabicyclo[2.2.2]octane-3,2'-3H-1-benzofuran] is sourced from PubChem (CID 11246835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).