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 iodide

C13H23I2NO2 — CID 21203469

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 iodide
SMILESOCC[N+]12CCOC13CCCCC3CC2CI.[I-]
InChIInChI=1S/C13H23INO2.HI/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;1H/q+1;/p-1
InChIKeyUUCUQLKRYDSHHJ-UHFFFAOYSA-M
MW479.14 g/mol
LogP-1.08
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 iodide

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 iodide (PubChem CID 21203469) has the molecular formula C13H23I2NO2 and a molecular weight of 479.14 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 iodide.

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 iodide
PubChem CID21203469
Molecular FormulaC13H23I2NO2
Molecular Weight479.14 g/mol
Exact Mass478.98
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 iodide
SMILESOCC[N+]12CCOC13CCCCC3CC2CI.[I-]
InChIInChI=1S/C13H23INO2.HI/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;1H/q+1;/p-1
InChIKeyUUCUQLKRYDSHHJ-UHFFFAOYSA-M
XLogP-1.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.14
LogP ≤ 5-1.08
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'}

Analyze 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 iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 iodide?
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 iodide (CID 21203469) 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 iodide.
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 iodide?
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 iodide is OCC[N+]12CCOC13CCCCC3CC2CI.[I-].
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 iodide?
The InChIKey is UUCUQLKRYDSHHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23INO2.HI/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;1H/q+1;/p-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 iodide?
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 iodide has a molecular weight of 479.14 g/mol, XLogP of -1.08, 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 iodide is sourced from PubChem (CID 21203469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).