2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol

C13H25NO2 — CID 129421243

IUPAC2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1CCOCCO
InChIInChI=1S/C13H25NO2/c1-11-10-12-4-2-3-5-13(12)14(11)6-8-16-9-7-15/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeyAEKYJAVJPHURDG-JHJVBQTASA-N
MW227.35 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol

2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol (PubChem CID 129421243) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol
PubChem CID129421243
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol
SMILESC[C@@H]1C[C@H]2CCCC[C@H]2N1CCOCCO
InChIInChI=1S/C13H25NO2/c1-11-10-12-4-2-3-5-13(12)14(11)6-8-16-9-7-15/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeyAEKYJAVJPHURDG-JHJVBQTASA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-methoxypropyl)-2-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetamide
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2-[2-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)ethoxy]ethanol
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1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone
CID 97091786
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2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-amine
CID 171651783
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CID 129109705
2-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]pyrimidin-4-amine
CID 136515017
2-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]ethanol
CID 102786734
2-(2-methoxyethylamino)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone;hydrochloride
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(4aR,8aS,9aS,10aS)-10-methyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-acridine
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol (CID 129421243) is 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol is C[C@@H]1C[C@H]2CCCC[C@H]2N1CCOCCO.
What is the InChIKey of 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol?
The InChIKey is AEKYJAVJPHURDG-JHJVBQTASA-N. The full InChI is InChI=1S/C13H25NO2/c1-11-10-12-4-2-3-5-13(12)14(11)6-8-16-9-7-15/h11-13,15H,2-10H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol?
2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol has a molecular weight of 227.35 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethoxy]ethanol is sourced from PubChem (CID 129421243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).