[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium

C9H16NOTl — CID 142507486

IUPAC[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium
SMILESOC[C@@H]1C[C@@H]2CCCC[C@@H]2N1[Tl]
InChIInChI=1S/C9H16NO.Tl/c11-6-8-5-7-3-1-2-4-9(7)10-8;/h7-9,11H,1-6H2;/q-1;+1/t7-,8-,9-;/m0./s1
InChIKeyMEONAQLNOCGTTH-YWUTZLAHSA-N
MW358.62 g/mol
LogP0.70
Rot. Bonds1

About [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium

[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium (PubChem CID 142507486) has the molecular formula C9H16NOTl and a molecular weight of 358.62 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium
PubChem CID142507486
Molecular FormulaC9H16NOTl
Molecular Weight358.62 g/mol
Exact Mass359.10
IUPAC Name[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium
SMILESOC[C@@H]1C[C@@H]2CCCC[C@@H]2N1[Tl]
InChIInChI=1S/C9H16NO.Tl/c11-6-8-5-7-3-1-2-4-9(7)10-8;/h7-9,11H,1-6H2;/q-1;+1/t7-,8-,9-;/m0./s1
InChIKeyMEONAQLNOCGTTH-YWUTZLAHSA-N
XLogP0.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium with MolForge

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Related Compounds

[(2S,3AS,7aS)-octahydro-1H-indol-2-yl]methanol
CID 10975718
1H-Indole-2-propanol, octahydro-1-methyl-
CID 12292833
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
CID 139190454
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethanol
CID 60202846
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 73847346
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 138595722
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)ethanol
CID 141796202
(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 142005865
1-Ethyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 146479102
1-Ethyl-2,3,3a,4,5,6,7,7a-octahydroindol-3-ol
CID 146479103
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 154292320
((2S,3AS,7aS)-1-methyloctahydro-1H-indol-2-yl)methanol
CID 167563432

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium?
The IUPAC name of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium (CID 142507486) is [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium.
What is the SMILES notation for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium?
The canonical SMILES for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium is OC[C@@H]1C[C@@H]2CCCC[C@@H]2N1[Tl].
What is the InChIKey of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium?
The InChIKey is MEONAQLNOCGTTH-YWUTZLAHSA-N. The full InChI is InChI=1S/C9H16NO.Tl/c11-6-8-5-7-3-1-2-4-9(7)10-8;/h7-9,11H,1-6H2;/q-1;+1/t7-,8-,9-;/m0./s1.
What are the key properties of [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium?
[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium has a molecular weight of 358.62 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium is sourced from PubChem (CID 142507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).