2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol

C13H23INO2+ — CID 21203470

IUPAC2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol
SMILESOCC[N+]12CCOC13CCCCC3CC2CI
InChIInChI=1S/C13H23INO2/c14-10-12-9-11-3-1-2-4-13(11)15(12,5-7-16)6-8-17-13/h11-12,16H,1-10H2/q+1
InChIKeyIEVUCAFDCNAYDV-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.92
Rot. Bonds3

About 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol

2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol (PubChem CID 21203470) has the molecular formula C13H23INO2+ and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol.

Molecular Properties

Compound Name2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol
PubChem CID21203470
Molecular FormulaC13H23INO2+
Molecular Weight352.24 g/mol
Exact Mass352.08
IUPAC Name2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol
SMILESOCC[N+]12CCOC13CCCCC3CC2CI
InChIInChI=1S/C13H23INO2/c14-10-12-9-11-3-1-2-4-13(11)15(12,5-7-16)6-8-17-13/h11-12,16H,1-10H2/q+1
InChIKeyIEVUCAFDCNAYDV-UHFFFAOYSA-N
XLogP1.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol?
The IUPAC name of 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol (CID 21203470) is 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol.
What is the SMILES notation for 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol?
The canonical SMILES for 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol is OCC[N+]12CCOC13CCCCC3CC2CI.
What is the InChIKey of 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol?
The InChIKey is IEVUCAFDCNAYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23INO2/c14-10-12-9-11-3-1-2-4-13(11)15(12,5-7-16)6-8-17-13/h11-12,16H,1-10H2/q+1.
What are the key properties of 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol?
2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol has a molecular weight of 352.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(iodomethyl)-3,5,6,6a,7,8,9,10-octahydro-2H-[1,3]oxazolo[2,3-i]indol-4-ium-4-yl]ethanol is sourced from PubChem (CID 21203470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).