1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride

C18H26Cl3N3O3 — CID 70373578

IUPAC1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride
SMILESCl.Cl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc21.O
InChIInChI=1S/C18H21N3O2.3ClH.H2O/c1-20-9-15(14-8-13(22)2-3-16(14)20)17-19-10-18(23-17)11-21-6-4-12(18)5-7-21;;;;/h2-3,8-9,12,22H,4-7,10-11H2,1H3;3*1H;1H2
InChIKeyYYCNGPFEKKLBIK-UHFFFAOYSA-N
MW438.78 g/mol
LogP2.57
Rot. Bonds1

About 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride

1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride (PubChem CID 70373578) has the molecular formula C18H26Cl3N3O3 and a molecular weight of 438.78 g/mol. Its IUPAC name is 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride.

Molecular Properties

Compound Name1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride
PubChem CID70373578
Molecular FormulaC18H26Cl3N3O3
Molecular Weight438.78 g/mol
Exact Mass437.10
IUPAC Name1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride
SMILESCl.Cl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc21.O
InChIInChI=1S/C18H21N3O2.3ClH.H2O/c1-20-9-15(14-8-13(22)2-3-16(14)20)17-19-10-18(23-17)11-21-6-4-12(18)5-7-21;;;;/h2-3,8-9,12,22H,4-7,10-11H2,1H3;3*1H;1H2
InChIKeyYYCNGPFEKKLBIK-UHFFFAOYSA-N
XLogP2.57
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(-)-Quinine dihydrochloride
CID 91429
1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol
CID 15176149
2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole];dihydrochloride
CID 14789979
2'-(1-ethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789984
2'-[1-(cyclopropylmethyl)indol-3-yl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14815239
2'-(5-methoxy-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176148
2'-(5-fluoro-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176172
2'-(1,5-dimethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176173
2'-(1,7-dimethylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176174
8-methoxy-2-methyl-5-(2-(pyridin-4-yl)ethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 54581997
1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-8-methoxy-5-(2-(6-methyl-3-pyridyl)ethyl)-2-propyl-
CID 209926
(3S)-2'-(1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789980

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride?
The IUPAC name of 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride (CID 70373578) is 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride.
What is the SMILES notation for 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride?
The canonical SMILES for 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride is Cl.Cl.Cl.Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc(O)ccc21.O.
What is the InChIKey of 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride?
The InChIKey is YYCNGPFEKKLBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.3ClH.H2O/c1-20-9-15(14-8-13(22)2-3-16(14)20)17-19-10-18(23-17)11-21-6-4-12(18)5-7-21;;;;/h2-3,8-9,12,22H,4-7,10-11H2,1H3;3*1H;1H2.
What are the key properties of 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride?
1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride has a molecular weight of 438.78 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride is sourced from PubChem (CID 70373578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).