2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]

C18H20IN3O — CID 15176144

IUPAC2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCn1c(I)c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21
InChIInChI=1S/C18H20IN3O/c1-21-14-5-3-2-4-13(14)15(16(21)19)17-20-10-18(23-17)11-22-8-6-12(18)7-9-22/h2-5,12H,6-11H2,1H3
InChIKeyPTSAIJRLBDITRL-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.02
Rot. Bonds1

About 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]

2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (PubChem CID 15176144) has the molecular formula C18H20IN3O and a molecular weight of 421.28 g/mol. Its IUPAC name is 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
PubChem CID15176144
Molecular FormulaC18H20IN3O
Molecular Weight421.28 g/mol
Exact Mass421.07
IUPAC Name2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCn1c(I)c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21
InChIInChI=1S/C18H20IN3O/c1-21-14-5-3-2-4-13(14)15(16(21)19)17-20-10-18(23-17)11-22-8-6-12(18)7-9-22/h2-5,12H,6-11H2,1H3
InChIKeyPTSAIJRLBDITRL-UHFFFAOYSA-N
XLogP3.02
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The IUPAC name of 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (CID 15176144) is 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].
What is the SMILES notation for 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The canonical SMILES for 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is Cn1c(I)c(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21.
What is the InChIKey of 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The InChIKey is PTSAIJRLBDITRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3O/c1-21-14-5-3-2-4-13(14)15(16(21)19)17-20-10-18(23-17)11-22-8-6-12(18)7-9-22/h2-5,12H,6-11H2,1H3.
What are the key properties of 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] has a molecular weight of 421.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is sourced from PubChem (CID 15176144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).