1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

C12H23NO2 — CID 82750043

IUPAC1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOC(CN1CCC2CCCCC21)OC
InChIInChI=1S/C12H23NO2/c1-14-12(15-2)9-13-8-7-10-5-3-4-6-11(10)13/h10-12H,3-9H2,1-2H3
InChIKeyMVQIYTHAIBNBCD-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.87
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole

1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 82750043) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID82750043
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOC(CN1CCC2CCCCC21)OC
InChIInChI=1S/C12H23NO2/c1-14-12(15-2)9-13-8-7-10-5-3-4-6-11(10)13/h10-12H,3-9H2,1-2H3
InChIKeyMVQIYTHAIBNBCD-UHFFFAOYSA-N
XLogP1.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-methoxybutan-2-amine
CID 82750721
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methoxypropan-1-amine
CID 106115066
1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681346
3-(2-cyclopentylpyrrolidin-1-yl)-2-methoxypropan-1-amine
CID 106114735
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethylbutan-2-amine
CID 82746824
1-[(3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-fluoropropan-2-ol
CID 131059675
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-3-methylbutan-1-amine
CID 82750739
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N,2-dimethylpropan-1-amine
CID 82749934
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine
CID 82747657

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole (CID 82750043) is 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is COC(CN1CCC2CCCCC21)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is MVQIYTHAIBNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-14-12(15-2)9-13-8-7-10-5-3-4-6-11(10)13/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole?
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 213.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 82750043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).