(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide

C19H24IN3O — CID 15176163

IUPAC(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide
SMILESCn1cc(C2=NC[C@@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc21.[I-]
InChIInChI=1S/C19H24N3O.HI/c1-21-11-16(15-5-3-4-6-17(15)21)18-20-12-19(23-18)13-22(2)9-7-14(19)8-10-22;/h3-6,11,14H,7-10,12-13H2,1-2H3;1H/q+1;/p-1/t14?,19-,22?;/m0./s1
InChIKeySCYCLQYCXXGMLY-SFUADWJNSA-M
MW437.33 g/mol
LogP-0.43
Rot. Bonds1

About (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide

(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide (PubChem CID 15176163) has the molecular formula C19H24IN3O and a molecular weight of 437.33 g/mol. Its IUPAC name is (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide.

Molecular Properties

Compound Name(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide
PubChem CID15176163
Molecular FormulaC19H24IN3O
Molecular Weight437.33 g/mol
Exact Mass437.10
IUPAC Name(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide
SMILESCn1cc(C2=NC[C@@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc21.[I-]
InChIInChI=1S/C19H24N3O.HI/c1-21-11-16(15-5-3-4-6-17(15)21)18-20-12-19(23-18)13-22(2)9-7-14(19)8-10-22;/h3-6,11,14H,7-10,12-13H2,1-2H3;1H/q+1;/p-1/t14?,19-,22?;/m0./s1
InChIKeySCYCLQYCXXGMLY-SFUADWJNSA-M
XLogP-0.43
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide?
The IUPAC name of (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide (CID 15176163) is (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide.
What is the SMILES notation for (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide?
The canonical SMILES for (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide is Cn1cc(C2=NC[C@@]3(C[N+]4(C)CCC3CC4)O2)c2ccccc21.[I-].
What is the InChIKey of (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide?
The InChIKey is SCYCLQYCXXGMLY-SFUADWJNSA-M. The full InChI is InChI=1S/C19H24N3O.HI/c1-21-11-16(15-5-3-4-6-17(15)21)18-20-12-19(23-18)13-22(2)9-7-14(19)8-10-22;/h3-6,11,14H,7-10,12-13H2,1-2H3;1H/q+1;/p-1/t14?,19-,22?;/m0./s1.
What are the key properties of (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide?
(3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide has a molecular weight of 437.33 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methyl-2'-(1-methylindol-3-yl)spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole] iodide is sourced from PubChem (CID 15176163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).