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

C18H23Cl2N3O — CID 14789979

IUPAC2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride
SMILESCl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21
InChIInChI=1S/C18H21N3O.2ClH/c1-20-10-15(14-4-2-3-5-16(14)20)17-19-11-18(22-17)12-21-8-6-13(18)7-9-21;;/h2-5,10,13H,6-9,11-12H2,1H3;2*1H
InChIKeyMMHYDCNZBJGVJX-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.26
Rot. Bonds1

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

2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride (PubChem CID 14789979) has the molecular formula C18H23Cl2N3O and a molecular weight of 368.31 g/mol. Its IUPAC name is 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride.

Molecular Properties

Compound Name2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride
PubChem CID14789979
Molecular FormulaC18H23Cl2N3O
Molecular Weight368.31 g/mol
Exact Mass367.12
IUPAC Name2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride
SMILESCl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21
InChIInChI=1S/C18H21N3O.2ClH/c1-20-10-15(14-4-2-3-5-16(14)20)17-19-11-18(22-17)12-21-8-6-13(18)7-9-21;;/h2-5,10,13H,6-9,11-12H2,1H3;2*1H
InChIKeyMMHYDCNZBJGVJX-UHFFFAOYSA-N
XLogP3.26
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride?
The IUPAC name of 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride (CID 14789979) is 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride.
What is the SMILES notation for 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride?
The canonical SMILES for 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride is Cl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2ccccc21.
What is the InChIKey of 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride?
The InChIKey is MMHYDCNZBJGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O.2ClH/c1-20-10-15(14-4-2-3-5-16(14)20)17-19-11-18(22-17)12-21-8-6-13(18)7-9-21;;/h2-5,10,13H,6-9,11-12H2,1H3;2*1H.
What are the key properties of 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride?
2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride has a molecular weight of 368.31 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride is sourced from PubChem (CID 14789979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).