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

C18H20N4O3 — CID 15176146

IUPAC2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H20N4O3/c1-20-9-15(14-8-13(22(23)24)2-3-16(14)20)17-19-10-18(25-17)11-21-6-4-12(18)5-7-21/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyGTZYQVOYWWPMME-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.33
Rot. Bonds2

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

2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (PubChem CID 15176146) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].

Molecular Properties

Compound Name2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
PubChem CID15176146
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
SMILESCn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H20N4O3/c1-20-9-15(14-8-13(22(23)24)2-3-16(14)20)17-19-10-18(25-17)11-21-6-4-12(18)5-7-21/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyGTZYQVOYWWPMME-UHFFFAOYSA-N
XLogP2.33
TPSA72.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2'-(1H-indol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 14789983
2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176144
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
1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-amine
CID 15176147
8-Methyl-2-(1-methylindol-3-yl)-1-oxa-3,8-diazaspiro[4.5]dec-2-ene
CID 15176150
2'-(1-methylindol-3-yl)spiro[1-azabicyclo[3.3.1]nonane-4,5'-4H-1,3-oxazole]
CID 15176165
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
(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 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The IUPAC name of 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] (CID 15176146) is 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole].
What is the SMILES notation for 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The canonical SMILES for 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is Cn1cc(C2=NCC3(CN4CCC3CC4)O2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
The InChIKey is GTZYQVOYWWPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-20-9-15(14-8-13(22(23)24)2-3-16(14)20)17-19-10-18(25-17)11-21-6-4-12(18)5-7-21/h2-3,8-9,12H,4-7,10-11H2,1H3.
What are the key properties of 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]?
2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] has a molecular weight of 340.38 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(1-methyl-5-nitroindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] is sourced from PubChem (CID 15176146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).