(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

C11H21NO — CID 59055350

IUPAC(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C11H21NO/c1-12-10(8-13-2)7-9-5-3-4-6-11(9)12/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyDHJKXPVJBNTTIR-DCAQKATOSA-N
MW183.29 g/mol
LogP1.90
Rot. Bonds2

About (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole

(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 59055350) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID59055350
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESCOC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C11H21NO/c1-12-10(8-13-2)7-9-5-3-4-6-11(9)12/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyDHJKXPVJBNTTIR-DCAQKATOSA-N
XLogP1.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Related Compounds

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(2R,3aS,7aS)-2-ethyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole;(2R)-2-ethyl-1-methylpyrrolidine
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methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
CID 97023124
2-[1-[2-(methoxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]ethyl]-4,5-diphenyl-1,3-oxazole
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(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 59055350) is (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is COC[C@@H]1C[C@@H]2CCCC[C@@H]2N1C.
What is the InChIKey of (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is DHJKXPVJBNTTIR-DCAQKATOSA-N. The full InChI is InChI=1S/C11H21NO/c1-12-10(8-13-2)7-9-5-3-4-6-11(9)12/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole?
(2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 183.29 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(methoxymethyl)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 59055350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).